2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile

C16H17N3O — CID 62308863

IUPAC2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile
SMILESCOc1ccc(CNc2cc(C)ccc2C#N)cc1N
InChIInChI=1S/C16H17N3O/c1-11-3-5-13(9-17)15(7-11)19-10-12-4-6-16(20-2)14(18)8-12/h3-8,19H,10,18H2,1-2H3
InChIKeyWWECXQMUTLHOOQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.07
Rot. Bonds4

About 2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile

2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile (PubChem CID 62308863) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile
PubChem CID62308863
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile
SMILESCOc1ccc(CNc2cc(C)ccc2C#N)cc1N
InChIInChI=1S/C16H17N3O/c1-11-3-5-13(9-17)15(7-11)19-10-12-4-6-16(20-2)14(18)8-12/h3-8,19H,10,18H2,1-2H3
InChIKeyWWECXQMUTLHOOQ-UHFFFAOYSA-N
XLogP3.07
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-amino-4-methoxyphenyl)methylamino]-4-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

5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 65335959
2-[(2,4-dimethoxyphenyl)methylamino]-4-methylbenzonitrile
CID 63362795
2-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115126339
2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 60971500
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115125046
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
5-[(2-chloroanilino)methyl]-2-methoxybenzonitrile
CID 65336198
4-methyl-2-(prop-2-ynylamino)benzonitrile
CID 62307299
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
5-[(2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336388

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile (CID 62308863) is 2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile is COc1ccc(CNc2cc(C)ccc2C#N)cc1N.
What is the InChIKey of 2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile?
The InChIKey is WWECXQMUTLHOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11-3-5-13(9-17)15(7-11)19-10-12-4-6-16(20-2)14(18)8-12/h3-8,19H,10,18H2,1-2H3.
What are the key properties of 2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile?
2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 62308863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).