3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile

C10H12N2O — CID 131098129

IUPAC3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
SMILESCC(O)[C@@H](N)c1cccc(C#N)c1
InChIInChI=1S/C10H12N2O/c1-7(13)10(12)9-4-2-3-8(5-9)6-11/h2-5,7,10,13H,12H2,1H3/t7?,10-/m1/s1
InChIKeyZFKCVUZIMGCOEC-OMNKOJBGSA-N
MW176.22 g/mol
LogP0.94
Rot. Bonds2

About 3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile

3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile (PubChem CID 131098129) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
PubChem CID131098129
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
SMILESCC(O)[C@@H](N)c1cccc(C#N)c1
InChIInChI=1S/C10H12N2O/c1-7(13)10(12)9-4-2-3-8(5-9)6-11/h2-5,7,10,13H,12H2,1H3/t7?,10-/m1/s1
InChIKeyZFKCVUZIMGCOEC-OMNKOJBGSA-N
XLogP0.94
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267137
3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile
CID 131067945
3-[(1S)-1-amino-3-methylbutyl]benzonitrile
CID 130884549
3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride
CID 171261456
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 66513688
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
(2S)-2-[amino-(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57364503
3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130942039

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile (CID 131098129) is 3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile is CC(O)[C@@H](N)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile?
The InChIKey is ZFKCVUZIMGCOEC-OMNKOJBGSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7(13)10(12)9-4-2-3-8(5-9)6-11/h2-5,7,10,13H,12H2,1H3/t7?,10-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile?
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile has a molecular weight of 176.22 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile is sourced from PubChem (CID 131098129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).