3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride

C9H11ClN2O — CID 91662955

IUPAC3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc([C@@H](O)CN)c1
InChIInChI=1S/C9H10N2O.ClH/c10-5-7-2-1-3-8(4-7)9(12)6-11;/h1-4,9,12H,6,11H2;1H/t9-;/m0./s1
InChIKeyMORBOTKMTNMYLN-FVGYRXGTSA-N
MW198.65 g/mol
LogP0.97
Rot. Bonds2

About 3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride

3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride (PubChem CID 91662955) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
PubChem CID91662955
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc([C@@H](O)CN)c1
InChIInChI=1S/C9H10N2O.ClH/c10-5-7-2-1-3-8(4-7)9(12)6-11;/h1-4,9,12H,6,11H2;1H/t9-;/m0./s1
InChIKeyMORBOTKMTNMYLN-FVGYRXGTSA-N
XLogP0.97
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267137
3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile
CID 156765987
3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
CID 115515722
3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 66513688
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
[2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate
CID 101004424
3-[2-(furan-2-yl)-1-hydroxyethyl]benzonitrile
CID 83173061
3-(1-hydroxy-2-quinolin-2-ylethyl)benzonitrile
CID 115481180
3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride
CID 171261456
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride
CID 171246820

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride (CID 91662955) is 3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride is Cl.N#Cc1cccc([C@@H](O)CN)c1.
What is the InChIKey of 3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride?
The InChIKey is MORBOTKMTNMYLN-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H10N2O.ClH/c10-5-7-2-1-3-8(4-7)9(12)6-11;/h1-4,9,12H,6,11H2;1H/t9-;/m0./s1.
What are the key properties of 3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride?
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride has a molecular weight of 198.65 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 91662955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).