2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile

C19H21ClN2O — CID 133400367

IUPAC2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile
SMILESCC(C)(CO)C(CNc1ccc(C#N)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H21ClN2O/c1-19(2,13-23)17(14-6-4-3-5-7-14)12-22-16-9-8-15(11-21)18(20)10-16/h3-10,17,22-23H,12-13H2,1-2H3
InChIKeyWZEXBCMFNWNRCZ-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.43
Rot. Bonds6

About 2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile

2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile (PubChem CID 133400367) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile
PubChem CID133400367
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile
SMILESCC(C)(CO)C(CNc1ccc(C#N)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H21ClN2O/c1-19(2,13-23)17(14-6-4-3-5-7-14)12-22-16-9-8-15(11-21)18(20)10-16/h3-10,17,22-23H,12-13H2,1-2H3
InChIKeyWZEXBCMFNWNRCZ-UHFFFAOYSA-N
XLogP4.43
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
CID 62945342
2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile
CID 133297837
2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 63540083
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
6-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]pyridine-3-carbonitrile
CID 133400309
2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile
CID 56553656
2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile
CID 97018179
2-chloro-4-[[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile
CID 97018178
2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile
CID 107875945
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile
CID 95699781

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile (CID 133400367) is 2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile is CC(C)(CO)C(CNc1ccc(C#N)c(Cl)c1)c1ccccc1.
What is the InChIKey of 2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile?
The InChIKey is WZEXBCMFNWNRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-19(2,13-23)17(14-6-4-3-5-7-14)12-22-16-9-8-15(11-21)18(20)10-16/h3-10,17,22-23H,12-13H2,1-2H3.
What are the key properties of 2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile?
2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile has a molecular weight of 328.84 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile is sourced from PubChem (CID 133400367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).