2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile

C16H17N3O — CID 115499202

IUPAC2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile
SMILESCOc1ccccc1CN(C)c1ccc(N)c(C#N)c1
InChIInChI=1S/C16H17N3O/c1-19(11-12-5-3-4-6-16(12)20-2)14-7-8-15(18)13(9-14)10-17/h3-9H,11,18H2,1-2H3
InChIKeyQPJYKQWKJLPAQX-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.79
Rot. Bonds4

About 2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile

2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile (PubChem CID 115499202) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile
PubChem CID115499202
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile
SMILESCOc1ccccc1CN(C)c1ccc(N)c(C#N)c1
InChIInChI=1S/C16H17N3O/c1-19(11-12-5-3-4-6-16(12)20-2)14-7-8-15(18)13(9-14)10-17/h3-9H,11,18H2,1-2H3
InChIKeyQPJYKQWKJLPAQX-UHFFFAOYSA-N
XLogP2.79
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-5-[(2-methoxyphenyl)methyl-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

2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile
CID 115499199
5-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonitrile
CID 79838727
1-[2-amino-5-[(2-methoxyphenyl)methyl-methylamino]phenyl]ethanone
CID 104612473
4-(aminomethyl)-3-fluoro-N-[(2-methoxyphenyl)methyl]-N-methylaniline
CID 115366747
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 61418085
2-amino-5-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 67884103
2-amino-5-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 113323849
2-[(4-fluoro-N-methylanilino)methyl]benzonitrile
CID 60964779
2-amino-5-[2,2-dimethylpropyl(methyl)amino]benzonitrile
CID 115499344
2-amino-5-[methyl(2-methylpropyl)amino]benzonitrile
CID 115499082
N'-hydroxy-3-[(2-methoxyphenyl)methyl-methylamino]benzenecarboximidamide
CID 76979496

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile (CID 115499202) is 2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile is COc1ccccc1CN(C)c1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile?
The InChIKey is QPJYKQWKJLPAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-19(11-12-5-3-4-6-16(12)20-2)14-7-8-15(18)13(9-14)10-17/h3-9H,11,18H2,1-2H3.
What are the key properties of 2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile?
2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 115499202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).