3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile

C17H18N2 — CID 43762516

IUPAC3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(C)c(CNc2cccc(C#N)c2)cc1C
InChIInChI=1S/C17H18N2/c1-12-7-14(3)16(8-13(12)2)11-19-17-6-4-5-15(9-17)10-18/h4-9,19H,11H2,1-3H3
InChIKeyGCANBQRJKKVGKF-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.10
Rot. Bonds3

About 3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile

3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile (PubChem CID 43762516) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
PubChem CID43762516
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(C)c(CNc2cccc(C#N)c2)cc1C
InChIInChI=1S/C17H18N2/c1-12-7-14(3)16(8-13(12)2)11-19-17-6-4-5-15(9-17)10-18/h4-9,19H,11H2,1-3H3
InChIKeyGCANBQRJKKVGKF-UHFFFAOYSA-N
XLogP4.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2,4,5-trimethylphenyl)methylamino]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

3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 43408626
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328
N-[3-[(4-cyano-2-methylphenyl)methylamino]phenyl]acetamide
CID 114479664
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43508998
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390106
3-[(2,4,5-trimethylphenyl)methylamino]benzamide
CID 43767609
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462
4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
CID 28564272
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43762467

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile (CID 43762516) is 3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile is Cc1cc(C)c(CNc2cccc(C#N)c2)cc1C.
What is the InChIKey of 3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile?
The InChIKey is GCANBQRJKKVGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-12-7-14(3)16(8-13(12)2)11-19-17-6-4-5-15(9-17)10-18/h4-9,19H,11H2,1-3H3.
What are the key properties of 3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile?
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile has a molecular weight of 250.34 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43762516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).