4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile

C16H16N2O — CID 133328023

IUPAC4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(N[C@@H](CO)Cc2ccccc2)cc1
InChIInChI=1S/C16H16N2O/c17-11-14-6-8-15(9-7-14)18-16(12-19)10-13-4-2-1-3-5-13/h1-9,16,18-19H,10,12H2/t16-/m1/s1
InChIKeyVFHPVRLXCXZHGS-MRXNPFEDSA-N
MW252.32 g/mol
LogP2.57
Rot. Bonds5

About 4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile

4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile (PubChem CID 133328023) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile
PubChem CID133328023
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(N[C@@H](CO)Cc2ccccc2)cc1
InChIInChI=1S/C16H16N2O/c17-11-14-6-8-15(9-7-14)18-16(12-19)10-13-4-2-1-3-5-13/h1-9,16,18-19H,10,12H2/t16-/m1/s1
InChIKeyVFHPVRLXCXZHGS-MRXNPFEDSA-N
XLogP2.57
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
CID 102610093
2-(4-bromoanilino)-3-phenylpropan-1-ol
CID 61049860
3-phenyl-2-(pyridin-4-ylamino)propan-1-ol
CID 55169769
3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
CID 104922914
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
2-[(1-hydroxy-3-phenylpropan-2-yl)amino]propanenitrile
CID 63261459
4-(1,2-diphenylethyl)benzonitrile
CID 10039481
4-(1,3-diaminopropan-2-ylamino)benzonitrile
CID 130964172
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
CID 87927842
4-chloro-N-(1,3-diphenylpropan-2-yl)aniline
CID 175391437
2-cyano-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 55168822

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile (CID 133328023) is 4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile is N#Cc1ccc(N[C@@H](CO)Cc2ccccc2)cc1.
What is the InChIKey of 4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile?
The InChIKey is VFHPVRLXCXZHGS-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16N2O/c17-11-14-6-8-15(9-7-14)18-16(12-19)10-13-4-2-1-3-5-13/h1-9,16,18-19H,10,12H2/t16-/m1/s1.
What are the key properties of 4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile?
4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile is sourced from PubChem (CID 133328023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).