2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile

C15H15N3O — CID 104716155

IUPAC2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccccc1CNc1cccc(C#N)c1N
InChIInChI=1S/C15H15N3O/c1-19-14-8-3-2-5-12(14)10-18-13-7-4-6-11(9-16)15(13)17/h2-8,18H,10,17H2,1H3
InChIKeyAZOOJPMYBZZBKU-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.76
Rot. Bonds4

About 2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile

2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile (PubChem CID 104716155) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile
PubChem CID104716155
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccccc1CNc1cccc(C#N)c1N
InChIInChI=1S/C15H15N3O/c1-19-14-8-3-2-5-12(14)10-18-13-7-4-6-11(9-16)15(13)17/h2-8,18H,10,17H2,1H3
InChIKeyAZOOJPMYBZZBKU-UHFFFAOYSA-N
XLogP2.76
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 104716690
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
2-fluoro-3-[[(2-methoxyphenyl)methylamino]methyl]benzonitrile
CID 107114339
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
CID 43425459
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
3-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259906
2-amino-3-(2-methoxyphenoxy)benzonitrile
CID 104717142
2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile
CID 47077690
2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile
CID 104716936
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
CID 29277459

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile (CID 104716155) is 2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile is COc1ccccc1CNc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is AZOOJPMYBZZBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-19-14-8-3-2-5-12(14)10-18-13-7-4-6-11(9-16)15(13)17/h2-8,18H,10,17H2,1H3.
What are the key properties of 2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile?
2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 253.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 104716155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).