2-amino-1-(4-methoxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 248520
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: c1(c(c(c(n1c1ccc(cc1)OC)C)C)C#N)N
• Canonical SMILES: COc1ccc(cc1)n1c(C)c(c(c1N)C#N)C
• InChI: InChI=1S/C14H15N3O/c1-9-10(2)17(14(16)13(9)8-15)11-4-6-12(18-3)7-5-11/h4-7H,16H2,1-3H3
• InChIKey: MLNPZDHYMKBHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-methoxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-(4-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile
• Synonyms: 2-amino-1-(4-methoxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 72578-38-2
• MDL Number: MFCD06655547
• PubChem SID: 164304430
• PubChem CID: 4962112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7652831
• LogD (pH = 7.4): 1.7652998
• Log P: 1.7653
• Molar Refractivity: 82.1398 cm^3
• Polarizability: 27.32764 Å^3
• Polar Surface Area: 63.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.153

Product Information

• Purity: 95%