2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride

C10H13ClN2O — CID 171267325

IUPAC2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
SMILESC[C@@H](O)[C@@H](N)c1ccccc1C#N.Cl
InChIInChI=1S/C10H12N2O.ClH/c1-7(13)10(12)9-5-3-2-4-8(9)6-11;/h2-5,7,10,13H,12H2,1H3;1H/t7-,10-;/m1./s1
InChIKeyOGXINWDKNWAIHV-YZUKSGEXSA-N
MW212.68 g/mol
LogP1.36
Rot. Bonds2

About 2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride

2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride (PubChem CID 171267325) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
PubChem CID171267325
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
SMILESC[C@@H](O)[C@@H](N)c1ccccc1C#N.Cl
InChIInChI=1S/C10H12N2O.ClH/c1-7(13)10(12)9-5-3-2-4-8(9)6-11;/h2-5,7,10,13H,12H2,1H3;1H/t7-,10-;/m1./s1
InChIKeyOGXINWDKNWAIHV-YZUKSGEXSA-N
XLogP1.36
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,2R)-1-amino-2-hydroxypropyl]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

2-(1-amino-2-hydroxypropyl)benzonitrile
CID 55294755
3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
CID 130001192
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride
CID 171261638
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile
CID 171261657
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile
CID 130722452
(1R,2S)-1-amino-1-(2-methylphenyl)propan-2-ol;hydrochloride
CID 171160087
2-[(1R,2S)-1-amino-2-hydroxypropyl]phenol
CID 55292695
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
2-[2-[(1R,2R)-1-amino-2-hydroxypropyl]phenyl]acetonitrile
CID 130639969
(1S,2R)-1-amino-1-(2-iodophenyl)propan-2-ol;hydrochloride
CID 171269903
2-(1-amino-2-oxopropyl)benzonitrile
CID 55294703

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride (CID 171267325) is 2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride is C[C@@H](O)[C@@H](N)c1ccccc1C#N.Cl.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride?
The InChIKey is OGXINWDKNWAIHV-YZUKSGEXSA-N. The full InChI is InChI=1S/C10H12N2O.ClH/c1-7(13)10(12)9-5-3-2-4-8(9)6-11;/h2-5,7,10,13H,12H2,1H3;1H/t7-,10-;/m1./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride?
2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride has a molecular weight of 212.68 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171267325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).