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

• ChemBase ID: 248512
• Molecular Formular: C14H15N3
• Molecular Mass: 225.289
• Monoisotopic Mass: 225.1265975
• SMILES: c1(c(c(c(n1c1ccc(cc1)C)C)C)C#N)N
• Canonical SMILES: N#Cc1c(N)n(c(c1C)C)c1ccc(cc1)C
• InChI: InChI=1S/C14H15N3/c1-9-4-6-12(7-5-9)17-11(3)10(2)13(8-15)14(17)16/h4-7H,16H2,1-3H3
• InChIKey: CKZLVEXRYOVMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72578-53-1
• MDL Number: MFCD06655546
• PubChem SID: 164304422
• PubChem CID: 4962111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.485183
• LogD (pH = 7.4): 2.4851997
• Log P: 2.4852
• Molar Refractivity: 80.7178 cm^3
• Polarizability: 26.599615 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.683

Product Information

• Purity: 95%