2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile

C16H16N2O — CID 107804618

IUPAC2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
SMILESCc1cccc(NCc2ccc(CO)cc2)c1C#N
InChIInChI=1S/C16H16N2O/c1-12-3-2-4-16(15(12)9-17)18-10-13-5-7-14(11-19)8-6-13/h2-8,18-19H,10-11H2,1H3
InChIKeyAFDCYOMYCHMMJX-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.97
Rot. Bonds4

About 2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile

2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile (PubChem CID 107804618) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
PubChem CID107804618
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
SMILESCc1cccc(NCc2ccc(CO)cc2)c1C#N
InChIInChI=1S/C16H16N2O/c1-12-3-2-4-16(15(12)9-17)18-10-13-5-7-14(11-19)8-6-13/h2-8,18-19H,10-11H2,1H3
InChIKeyAFDCYOMYCHMMJX-UHFFFAOYSA-N
XLogP2.97
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile 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-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803407
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
[4-[(2,3-dimethylanilino)methyl]phenyl]methanol
CID 112630874
2-[(4-fluoro-3-methylphenyl)methylamino]-6-methylbenzonitrile
CID 107803347
2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile
CID 114002990
2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
CID 107802943
2-[(3-chlorophenyl)methylamino]-6-methylbenzonitrile
CID 107803129
2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
CID 107880704
2-[[3-(methoxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107803576
2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile
CID 107803182
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
2-[(2,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107802963

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile?
The IUPAC name of 2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile (CID 107804618) is 2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile?
The canonical SMILES for 2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile is Cc1cccc(NCc2ccc(CO)cc2)c1C#N.
What is the InChIKey of 2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile?
The InChIKey is AFDCYOMYCHMMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-12-3-2-4-16(15(12)9-17)18-10-13-5-7-14(11-19)8-6-13/h2-8,18-19H,10-11H2,1H3.
What are the key properties of 2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile?
2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile is sourced from PubChem (CID 107804618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).