4-[(4-amino-3-methylanilino)methyl]benzonitrile

C15H15N3 — CID 62268769

IUPAC4-[(4-amino-3-methylanilino)methyl]benzonitrile
SMILESCc1cc(NCc2ccc(C#N)cc2)ccc1N
InChIInChI=1S/C15H15N3/c1-11-8-14(6-7-15(11)17)18-10-13-4-2-12(9-16)3-5-13/h2-8,18H,10,17H2,1H3
InChIKeyJCDQKPIGEZNKQW-UHFFFAOYSA-N
MW237.31 g/mol
LogP3.06
Rot. Bonds3

About 4-[(4-amino-3-methylanilino)methyl]benzonitrile

4-[(4-amino-3-methylanilino)methyl]benzonitrile (PubChem CID 62268769) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 4-[(4-amino-3-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-amino-3-methylanilino)methyl]benzonitrile
PubChem CID62268769
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name4-[(4-amino-3-methylanilino)methyl]benzonitrile
SMILESCc1cc(NCc2ccc(C#N)cc2)ccc1N
InChIInChI=1S/C15H15N3/c1-11-8-14(6-7-15(11)17)18-10-13-4-2-12(9-16)3-5-13/h2-8,18H,10,17H2,1H3
InChIKeyJCDQKPIGEZNKQW-UHFFFAOYSA-N
XLogP3.06
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(4-amino-3-methylanilino)methyl]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

methyl 2-amino-5-[(4-cyanophenyl)methylamino]benzoate
CID 62269318
4-[(3-iodo-4-methylanilino)methyl]benzonitrile
CID 43230322
4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile
CID 62267374
4-[(4-amino-3-methylanilino)methyl]phenol
CID 23437192
4-[[(5-methyl-3-pyridinyl)amino]methyl]benzonitrile
CID 113278299
4-amino-3-methylbenzonitrile
CID 7010316
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
4-(anilinomethyl)benzonitrile
CID 11148468
4-[(2-amino-5-fluoroanilino)methyl]benzonitrile
CID 62377489
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline
CID 143026739

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-methylanilino)methyl]benzonitrile?
The IUPAC name of 4-[(4-amino-3-methylanilino)methyl]benzonitrile (CID 62268769) is 4-[(4-amino-3-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-amino-3-methylanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(4-amino-3-methylanilino)methyl]benzonitrile is Cc1cc(NCc2ccc(C#N)cc2)ccc1N.
What is the InChIKey of 4-[(4-amino-3-methylanilino)methyl]benzonitrile?
The InChIKey is JCDQKPIGEZNKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3/c1-11-8-14(6-7-15(11)17)18-10-13-4-2-12(9-16)3-5-13/h2-8,18H,10,17H2,1H3.
What are the key properties of 4-[(4-amino-3-methylanilino)methyl]benzonitrile?
4-[(4-amino-3-methylanilino)methyl]benzonitrile has a molecular weight of 237.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 62268769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).