2-(4-amino-3-methylanilino)-3-methoxybenzonitrile

C15H15N3O — CID 107466454

IUPAC2-(4-amino-3-methylanilino)-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1ccc(N)c(C)c1
InChIInChI=1S/C15H15N3O/c1-10-8-12(6-7-13(10)17)18-15-11(9-16)4-3-5-14(15)19-2/h3-8,18H,17H2,1-2H3
InChIKeyVFMKFKVJZZPWJA-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.20
Rot. Bonds3

About 2-(4-amino-3-methylanilino)-3-methoxybenzonitrile

2-(4-amino-3-methylanilino)-3-methoxybenzonitrile (PubChem CID 107466454) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(4-amino-3-methylanilino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-(4-amino-3-methylanilino)-3-methoxybenzonitrile
PubChem CID107466454
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name2-(4-amino-3-methylanilino)-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1ccc(N)c(C)c1
InChIInChI=1S/C15H15N3O/c1-10-8-12(6-7-13(10)17)18-15-11(9-16)4-3-5-14(15)19-2/h3-8,18H,17H2,1-2H3
InChIKeyVFMKFKVJZZPWJA-UHFFFAOYSA-N
XLogP3.20
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.20
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-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile
CID 107466512
2-amino-5-(2-cyano-6-methoxyanilino)benzamide
CID 107469623
2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile
CID 133498340
2-(2-aminoanilino)-3-methoxybenzonitrile
CID 107466495
2-(2-cyano-4-methylanilino)-3-methoxybenzonitrile
CID 107927968
2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107466532
2-[(3-amino-5-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 107466443
2-[(4-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile
CID 107466505
2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile
CID 107466457
2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
CID 82857794
2-(2,4-dimethoxyanilino)-3-methoxybenzonitrile
CID 155289999
2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile
CID 115499574

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methylanilino)-3-methoxybenzonitrile?
The IUPAC name of 2-(4-amino-3-methylanilino)-3-methoxybenzonitrile (CID 107466454) is 2-(4-amino-3-methylanilino)-3-methoxybenzonitrile.
What is the SMILES notation for 2-(4-amino-3-methylanilino)-3-methoxybenzonitrile?
The canonical SMILES for 2-(4-amino-3-methylanilino)-3-methoxybenzonitrile is COc1cccc(C#N)c1Nc1ccc(N)c(C)c1.
What is the InChIKey of 2-(4-amino-3-methylanilino)-3-methoxybenzonitrile?
The InChIKey is VFMKFKVJZZPWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-10-8-12(6-7-13(10)17)18-15-11(9-16)4-3-5-14(15)19-2/h3-8,18H,17H2,1-2H3.
What are the key properties of 2-(4-amino-3-methylanilino)-3-methoxybenzonitrile?
2-(4-amino-3-methylanilino)-3-methoxybenzonitrile has a molecular weight of 253.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methylanilino)-3-methoxybenzonitrile is sourced from PubChem (CID 107466454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).