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

C15H15N3O — CID 104847906

IUPAC4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1ccc(C)cc1N
InChIInChI=1S/C15H15N3O/c1-10-3-5-13(12(17)7-10)18-14-6-4-11(9-16)8-15(14)19-2/h3-8,18H,17H2,1-2H3
InChIKeyJHLRSYXZGWJMRD-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.20
Rot. Bonds3

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

4-(2-amino-4-methylanilino)-3-methoxybenzonitrile (PubChem CID 104847906) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(2-amino-4-methylanilino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
PubChem CID104847906
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1ccc(C)cc1N
InChIInChI=1S/C15H15N3O/c1-10-3-5-13(12(17)7-10)18-14-6-4-11(9-16)8-15(14)19-2/h3-8,18H,17H2,1-2H3
InChIKeyJHLRSYXZGWJMRD-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

4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876
4-(3,4-diaminoanilino)-3-methoxybenzonitrile
CID 106751142
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-[(2-amino-3-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847940
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327
4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
CID 104847878
4-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847934
4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847887
4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 104850224
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile
CID 104847862

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methylanilino)-3-methoxybenzonitrile?
The IUPAC name of 4-(2-amino-4-methylanilino)-3-methoxybenzonitrile (CID 104847906) is 4-(2-amino-4-methylanilino)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(2-amino-4-methylanilino)-3-methoxybenzonitrile?
The canonical SMILES for 4-(2-amino-4-methylanilino)-3-methoxybenzonitrile is COc1cc(C#N)ccc1Nc1ccc(C)cc1N.
What is the InChIKey of 4-(2-amino-4-methylanilino)-3-methoxybenzonitrile?
The InChIKey is JHLRSYXZGWJMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-10-3-5-13(12(17)7-10)18-14-6-4-11(9-16)8-15(14)19-2/h3-8,18H,17H2,1-2H3.
What are the key properties of 4-(2-amino-4-methylanilino)-3-methoxybenzonitrile?
4-(2-amino-4-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 4-(2-amino-4-methylanilino)-3-methoxybenzonitrile is sourced from PubChem (CID 104847906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).