CAS 170985-85-0

1 2D Structure

CAS 170985-85-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[[(2S,3S)-2-phenylmethoxypentan-3-yl]amino]formamide

2.1.2 InChI

InChI=1S/C13H20N2O2/c1-3-13(15-14-10-16)11(2)17-9-12-7-5-4-6-8-12/h4-8,10-11,13,15H,3,9H2,1-2H3,(H,14,16)/t11-,13-/m0/s1

2.1.3 InChI Key

LNEGZKZTVLXZFX-AAEUAGOBSA-N

2.1.4 Canonical SMILES

CCC(C(C)OCC1=CC=CC=C1)NNC=O

2.1.5 Isomeric SMILES

CC[C@@H]([C@H](C)OCC1=CC=CC=C1)NNC=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 170985-85-0

2. 2-[(1s,2s)-1-ethyl-2-(phenylmethoxy)propyl]hydrazinecarboxaldehyde

3. N-[[(2s,3s)-2-phenylmethoxypentan-3-yl]amino]formamide

4. Hydrazinecarboxaldehyde, 2-[(1s,2s)-1-ethyl-2-(phenylmethoxy)propyl]-

5. 2-((1s,2s)-1-ethyl-2-(phenylmethoxy)propyl)hydrazinecarboxaldehyde

6. N'-[(2s,3s)-2-(benzyloxy)pentan-3-yl]formohydrazide

7. Posaconazole Impurity 33

8. 2-[(1s,2s)-1-ethyl-2-(phenylmethoxy)propyl]hydrazine Carboxaldehyde

9. Schembl12186606

10. Dtxsid80436045

11. Amy14824

12. Bcp08708

13. Zinc34279316

14. Akos016002863

15. Ac-8331

16. 985e850

17. 2-[(1s,2s)-1-ethyl-2-(benzyloxy)propyl]hydrazine-1-carbaldehyde

18. 2-[(1s,2s)-1-ethyl-2-(phenylmethoxy)propyl]hydrazinecarbaldehyde

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₀N₂O₂
Molecular Weight	236.31 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	236.152477885 g/mol
Monoisotopic Mass	236.152477885 g/mol
Topological Polar Surface Area	50.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	206
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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