2-amino-3-(4-methoxyanilino)benzonitrile

C14H13N3O — CID 104716194

IUPAC2-amino-3-(4-methoxyanilino)benzonitrile
SMILESCOc1ccc(Nc2cccc(C#N)c2N)cc1
InChIInChI=1S/C14H13N3O/c1-18-12-7-5-11(6-8-12)17-13-4-2-3-10(9-15)14(13)16/h2-8,17H,16H2,1H3
InChIKeyWILUDBWOOFDQAE-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.89
Rot. Bonds3

About 2-amino-3-(4-methoxyanilino)benzonitrile

2-amino-3-(4-methoxyanilino)benzonitrile (PubChem CID 104716194) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-amino-3-(4-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(4-methoxyanilino)benzonitrile
PubChem CID104716194
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-amino-3-(4-methoxyanilino)benzonitrile
SMILESCOc1ccc(Nc2cccc(C#N)c2N)cc1
InChIInChI=1S/C14H13N3O/c1-18-12-7-5-11(6-8-12)17-13-4-2-3-10(9-15)14(13)16/h2-8,17H,16H2,1H3
InChIKeyWILUDBWOOFDQAE-UHFFFAOYSA-N
XLogP2.89
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.89
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-(3-bromo-4-methoxyanilino)benzonitrile
CID 104716862
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
2-(3-amino-5-methoxyanilino)benzonitrile
CID 80721669
2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile
CID 104716981
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile
CID 104716240
3-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-2-methoxybenzonitrile
CID 152645597
2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile
CID 107532976
2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
CID 104717214
2-amino-3-(4-cyano-2-fluoroanilino)benzonitrile
CID 104716975
2-[2-[2-(4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)aniline
CID 90151027
2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile
CID 104716155
2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 104716427

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methoxyanilino)benzonitrile?
The IUPAC name of 2-amino-3-(4-methoxyanilino)benzonitrile (CID 104716194) is 2-amino-3-(4-methoxyanilino)benzonitrile.
What is the SMILES notation for 2-amino-3-(4-methoxyanilino)benzonitrile?
The canonical SMILES for 2-amino-3-(4-methoxyanilino)benzonitrile is COc1ccc(Nc2cccc(C#N)c2N)cc1.
What is the InChIKey of 2-amino-3-(4-methoxyanilino)benzonitrile?
The InChIKey is WILUDBWOOFDQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-18-12-7-5-11(6-8-12)17-13-4-2-3-10(9-15)14(13)16/h2-8,17H,16H2,1H3.
What are the key properties of 2-amino-3-(4-methoxyanilino)benzonitrile?
2-amino-3-(4-methoxyanilino)benzonitrile has a molecular weight of 239.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methoxyanilino)benzonitrile is sourced from PubChem (CID 104716194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).