Dicyclohexylamine

Synopsis, Chemistry

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Also known as: 101-83-7, N-cyclohexylcyclohexanamine, Cyclohexanamine, n-cyclohexyl-, Dcha, N,n-dicyclohexylamine, Dicha

Molecular Formula

C₁₂H₂₃N

Molecular Weight

181.32 g/mol

InChI Key

XBPCUCUWBYBCDP-UHFFFAOYSA-N

FDA UNII

1A93RJW924

dicha is a natural product found in Hordeum vulgare with data available.

1 2D Structure

Dicyclohexylamine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclohexylcyclohexanamine

2.1.2 InChI

InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2

2.1.3 InChI Key

XBPCUCUWBYBCDP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC(CC1)NC2CCCCC2

2.2 Other Identifiers

2.2.1 UNII

1A93RJW924

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cyclohexanamine, N-cyclohexyl-, Sulfate (1:1)

2. Dicyclohexylamine Hydrochloride

3. Dicyclohexylamine Nitrate

4. Dicyclohexylamine Nitrite

5. Dicyclohexylamine Phosphate (3:1)

6. Dicyclohexylamine Sulfate

7. Dicyclohexylamine Sulfate (1:1)

8. Dicyclohexylammonium

2.3.2 Depositor-Supplied Synonyms

1. 101-83-7

2. N-cyclohexylcyclohexanamine

3. Cyclohexanamine, N-cyclohexyl-

4. Dcha

5. N,n-dicyclohexylamine

6. Dicha

7. Dodecahydrodiphenylamine

8. Dicyklohexylamin

9. N,n-diclohexylamine

10. N-cyclohexyl-cyclohexylamine

11. Dicyklohexylamin [czech]

12. Nsc 3399

13. Ccris 6228

14. Hsdb 4018

15. Einecs 202-980-7

16. Un2565

17. Unii-1a93rjw924

18. Brn 0605923

19. Mls002174250

20. Chebi:34694

21. Ai3-15334

22. 1a93rjw924

23. Dsstox_cid_5018

24. Dsstox_rid_77630

25. Dsstox_gsid_25018

26. Ncgc00090955-03

27. Smr001224510

28. Dch

29. Nsc-3399

30. Cas-101-83-7

31. Dicydohexylamine

32. Dicylohexylamine

33. Dicylcohexylamine

34. Aminodicyclohexane

35. Di-cyclohexylamine

36. Dicyclohexyl-amine

37. Dicyclohexyl Amine

38. Bis-cyclohexylamine

39. Bis(cyclohexyl)amine

40. Cy2nh

41. Cyclohexylcyclohexanamine

42. Dicyclohexylamine, 99%

43. Ac-

44. A-ala-oh.dcha

45. Dicyclohexylamine, 99+%

46. Schembl500

47. Ec 202-980-7

48. Cid_7582

49. Nciopen2_002862

50. Oprea1_024913

51. N,n-dicyclohxyl-amine

52. 4-12-00-00022 (beilstein Handbook Reference)

53. Mls002152900

54. Bidd:er0258

55. Dicyclohexylamine [mi]

56. Wln: L6tj Am-al6tj

57. Dicyclohexylamine [hsdb]

58. Chembl1451838

59. Dtxsid6025018

60. Bdbm74256

61. Nsc3399

62. Hms3741i15

63. Zinc982093

64. Str04129

65. Tox21_111044

66. Tox21_201771

67. Tox21_303097

68. Bbl002970

69. Mfcd00011658

70. Stk379549

71. Dicyclohexylamine, Analytical Standard

72. Akos000119059

73. Tox21_111044_1

74. Un 2565

75. Ncgc00090955-01

76. Ncgc00090955-02

77. Ncgc00090955-04

78. Ncgc00090955-05

79. Ncgc00090955-06

80. Ncgc00257081-01

81. Ncgc00259320-01

82. Dicyclohexylamine Dodecahydro Diphenylamine

83. Dicyclohexylamine [un2565] [corrosive]

84. Ds-002441

85. Ds-002442

86. D0435

87. Ft-0624742

88. A11830

89. Ag-617/02036022

90. Q425368

91. J-000503

92. F2190-0312

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₃N
Molecular Weight	181.32 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	181.183049738 g/mol
Monoisotopic Mass	181.183049738 g/mol
Topological Polar Surface Area	12 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	116
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Minimum/Potential Fatal Human Dose

4. 4= VERY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) 50-500 MG/KG, BETWEEN 1 TEASPOON & 1 OZ FOR 70 KG PERSON (150 LB).

Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. II-139

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

5.2 Absorption, Distribution and Excretion

THIRTY-FIVE TO FORTY PER CENT OF SODIUM SALT OF CYCLOHEXAMIC ACID IS ELIMINATED THROUGH KIDNEYS.

PMID:5129945 GOETTINGER E; WIEN MED WOCHENSCHR 121 (25-26): 515-516 (1971)

5.3 Metabolism/Metabolites

UP TO 40% IS CHANGED INTO CYCLOHEXAMINE IN HUMANS & TO LESSER EXTENT INTO DICYCLOHEXAMINE.

PMID:5129945 GOETTINGER E; WIEN MED WOCHENSCHR 121 (25-26): 515-516 (1971)