3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile

C18H19NO — CID 163818996

IUPAC3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile
SMILESCc1ccc(C(O)(c2ccc(C)cc2)C(C)C#N)cc1
InChIInChI=1S/C18H19NO/c1-13-4-8-16(9-5-13)18(20,15(3)12-19)17-10-6-14(2)7-11-17/h4-11,15,20H,1-3H3
InChIKeyNTTZNWZHPCIRRO-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.70
Rot. Bonds3

About 3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile

3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile (PubChem CID 163818996) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile
PubChem CID163818996
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile
SMILESCc1ccc(C(O)(c2ccc(C)cc2)C(C)C#N)cc1
InChIInChI=1S/C18H19NO/c1-13-4-8-16(9-5-13)18(20,15(3)12-19)17-10-6-14(2)7-11-17/h4-11,15,20H,1-3H3
InChIKeyNTTZNWZHPCIRRO-UHFFFAOYSA-N
XLogP3.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-methyl-1,1-bis(4-methylphenyl)butan-1-ol
CID 18640444
2-amino-1-(4-methylphenyl)-1-phenylpropan-1-ol
CID 19358994
3-hydroxy-2-methyl-3-phenyl-3-(4-propoxyphenyl)propanenitrile
CID 154155792
(3S)-2,3,4-trimethyl-4-(4-methylphenyl)pentan-2-ol
CID 125487298
(2R)-3-methyl-2-(4-methylphenyl)butan-2-ol
CID 93299009
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
CID 170847975
3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile
CID 79131056
2-amino-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-1-ol
CID 18373849
N,N'-bis[(2R)-1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]oxamide
CID 69006626
1-(2,3-dimethylbutan-2-yl)-4-methylbenzene;ethane
CID 142109558
2-[[2-methyl-2-(4-methylphenyl)propyl]amino]propanenitrile
CID 115130612
1,1-bis(4-fluorophenyl)propane-1,2-diol
CID 117062920

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile?
The IUPAC name of 3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile (CID 163818996) is 3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile.
What is the SMILES notation for 3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile?
The canonical SMILES for 3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile is Cc1ccc(C(O)(c2ccc(C)cc2)C(C)C#N)cc1.
What is the InChIKey of 3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile?
The InChIKey is NTTZNWZHPCIRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-13-4-8-16(9-5-13)18(20,15(3)12-19)17-10-6-14(2)7-11-17/h4-11,15,20H,1-3H3.
What are the key properties of 3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile?
3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile has a molecular weight of 265.36 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile is sourced from PubChem (CID 163818996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).