0525AA

Synopsis, Chemistry

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Also known as: 1019575-98-4, 4-(morpholin-4-yl)benzene-1-carboximidamide, 4-morpholin-4-ylbenzenecarboximidamide, 4-morpholinobenzimidamide hydrochloride, Dtxsid40651414, Mfcd09745458

Molecular Formula

C₁₁H₁₅N₃O

Molecular Weight

205.26 g/mol

InChI Key

QBZZCBRXVNVDQX-UHFFFAOYSA-N

1 2D Structure

0525AA

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-morpholin-4-ylbenzenecarboximidamide

2.1.2 InChI

InChI=1S/C11H15N3O/c12-11(13)9-1-3-10(4-2-9)14-5-7-15-8-6-14/h1-4H,5-8H2,(H3,12,13)

2.1.3 InChI Key

QBZZCBRXVNVDQX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COCCN1C2=CC=C(C=C2)C(=N)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1019575-98-4

2. 4-(morpholin-4-yl)benzene-1-carboximidamide

3. 4-morpholin-4-ylbenzenecarboximidamide

4. 4-morpholinobenzimidamide Hydrochloride

5. Dtxsid40651414

6. Mfcd09745458

7. Zinc19865701

8. Akos000218177

9. As-65440

10. Benzenecarboximidamide, 4-(4-morpholinyl)-

11. Cs-0268345

12. W10693

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₅N₃O
Molecular Weight	205.26 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	205.121512110 g/mol
Monoisotopic Mass	205.121512110 g/mol
Topological Polar Surface Area	62.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	218
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