4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile

C18H19NO — CID 115481701

IUPAC4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCc1ccc(CC(C)(O)c2ccc(C#N)cc2)cc1C
InChIInChI=1S/C18H19NO/c1-13-4-5-16(10-14(13)2)11-18(3,20)17-8-6-15(12-19)7-9-17/h4-10,20H,11H2,1-3H3
InChIKeyLSXODMAQRQQAAY-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.63
Rot. Bonds3

About 4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile

4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 115481701) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile
PubChem CID115481701
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCc1ccc(CC(C)(O)c2ccc(C#N)cc2)cc1C
InChIInChI=1S/C18H19NO/c1-13-4-5-16(10-14(13)2)11-18(3,20)17-8-6-15(12-19)7-9-17/h4-10,20H,11H2,1-3H3
InChIKeyLSXODMAQRQQAAY-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile 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

2-(4-bromophenyl)-1-(3,4-dimethylphenyl)propan-2-ol
CID 63406671
4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481532
1-(3,4-difluorophenyl)-2-(3,4-dimethylphenyl)propan-2-ol
CID 82920068
2-(3,4-dimethylphenyl)-1-(3-fluoro-4-methoxyphenyl)propan-2-ol
CID 65146874
3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 82920764
4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 103047735
4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481706
4-(2,2-dimethylpropyl)-1,2-dimethylbenzene;ethane
CID 157353786
3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481262
(4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate
CID 4816204
1-(3,4-dimethylphenyl)-2-(6-methylcyclohexa-1,5-dien-1-yl)propan-2-ol
CID 145135906
3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481286

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile?
The IUPAC name of 4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile (CID 115481701) is 4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile is Cc1ccc(CC(C)(O)c2ccc(C#N)cc2)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile?
The InChIKey is LSXODMAQRQQAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-13-4-5-16(10-14(13)2)11-18(3,20)17-8-6-15(12-19)7-9-17/h4-10,20H,11H2,1-3H3.
What are the key properties of 4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile?
4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 115481701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).