2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile

C16H15ClN2O — CID 105058533

IUPAC2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile
SMILESCC(CO)(Nc1cccc(Cl)c1C#N)c1ccccc1
InChIInChI=1S/C16H15ClN2O/c1-16(11-20,12-6-3-2-4-7-12)19-15-9-5-8-14(17)13(15)10-18/h2-9,19-20H,11H2,1H3
InChIKeyAKJLSVLPVUPWQY-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.53
Rot. Bonds4

About 2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile

2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile (PubChem CID 105058533) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile
PubChem CID105058533
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile
SMILESCC(CO)(Nc1cccc(Cl)c1C#N)c1ccccc1
InChIInChI=1S/C16H15ClN2O/c1-16(11-20,12-6-3-2-4-7-12)19-15-9-5-8-14(17)13(15)10-18/h2-9,19-20H,11H2,1H3
InChIKeyAKJLSVLPVUPWQY-UHFFFAOYSA-N
XLogP3.53
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(3-chloro-2-cyanoanilino)-3-methylbutanamide
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2-(2-chloroanilino)-2-(4-methoxyphenyl)propan-1-ol
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2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile
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(2R)-2-(methylamino)-2-phenylpropan-1-ol
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2-chloro-6-(2,6-dichloroanilino)benzonitrile
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2-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzenesulfonamide
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2-(2-chloroanilino)-2-(2,6-difluorophenyl)propan-1-ol
CID 61049935
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
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CID 79249961

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile?
The IUPAC name of 2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile (CID 105058533) is 2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile?
The canonical SMILES for 2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile is CC(CO)(Nc1cccc(Cl)c1C#N)c1ccccc1.
What is the InChIKey of 2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile?
The InChIKey is AKJLSVLPVUPWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-16(11-20,12-6-3-2-4-7-12)19-15-9-5-8-14(17)13(15)10-18/h2-9,19-20H,11H2,1H3.
What are the key properties of 2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile?
2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile is sourced from PubChem (CID 105058533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).