2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile

C16H16N2O — CID 55068379

IUPAC2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile
SMILESCC(O)(CNc1ccccc1C#N)c1ccccc1
InChIInChI=1S/C16H16N2O/c1-16(19,14-8-3-2-4-9-14)12-18-15-10-6-5-7-13(15)11-17/h2-10,18-19H,12H2,1H3
InChIKeyXWSUSKOGOIKUMQ-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.88
Rot. Bonds4

About 2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile

2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile (PubChem CID 55068379) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile
PubChem CID55068379
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile
SMILESCC(O)(CNc1ccccc1C#N)c1ccccc1
InChIInChI=1S/C16H16N2O/c1-16(19,14-8-3-2-4-9-14)12-18-15-10-6-5-7-13(15)11-17/h2-10,18-19H,12H2,1H3
InChIKeyXWSUSKOGOIKUMQ-UHFFFAOYSA-N
XLogP2.88
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile
CID 106253939
1-(2-methoxyanilino)-2-phenylpropan-2-ol
CID 62374822
2-phenyl-1-(2-propylanilino)propan-2-ol
CID 62375007
N-(2-cyanophenyl)-2-hydroxy-2-methylbutanamide
CID 155930374
2-(3-hydroxybutylamino)benzonitrile
CID 64910857
2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 43393096
(3S)-3-hydroxy-3-phenylbutanenitrile
CID 792926
N'-(2-cyanophenyl)-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide
CID 95367441
2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81222454
1-(4-tert-butylanilino)-2-phenylpropan-2-ol
CID 62373659
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
CID 81317628

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile?
The IUPAC name of 2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile (CID 55068379) is 2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile.
What is the SMILES notation for 2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile?
The canonical SMILES for 2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile is CC(O)(CNc1ccccc1C#N)c1ccccc1.
What is the InChIKey of 2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile?
The InChIKey is XWSUSKOGOIKUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-16(19,14-8-3-2-4-9-14)12-18-15-10-6-5-7-13(15)11-17/h2-10,18-19H,12H2,1H3.
What are the key properties of 2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile?
2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile is sourced from PubChem (CID 55068379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).