N-(3-amino-2-methylphenyl)cyclopropanecarboxamide

• ChemBase ID: 22944
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1C)N
• InChI: InChI=1S/C11H14N2O/c1-7-9(12)3-2-4-10(7)13-11(14)8-5-6-8/h2-4,8H,5-6,12H2,1H3,(H,13,14)
• InChIKey: DFYPUDDZFHBSLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)cyclopropanecarboxamide
• Synonyms: N-(3-Amino-2-methylphenyl)cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD09049351
• PubChem SID: 160986251
• PubChem CID: 16776899

CALCULATED PROPERTIES

• Acid pKa: 14.127478
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6644093
• LogD (pH = 7.4): 1.6751096
• Log P: 1.6752478
• Molar Refractivity: 58.0618 cm^3
• Polarizability: 21.065231 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false