N-(3-amino-4-methylphenyl)cyclopentanecarboxamide

• ChemBase ID: 45493
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(Nc1cc(c(cc1)C)N)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C13H18N2O/c1-9-6-7-11(8-12(9)14)15-13(16)10-4-2-3-5-10/h6-8,10H,2-5,14H2,1H3,(H,15,16)
• InChIKey: QOPHTEQXHFKRIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)cyclopentanecarboxamide
• Synonyms: N-(3-Amino-4-methylphenyl)cyclopentanecarboxamide

Database IDs

• CAS Number: 946690-42-2
• MDL Number: MFCD09946653
• PubChem SID: 162050256
• PubChem CID: 17607928

CALCULATED PROPERTIES

• Acid pKa: 14.320874
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5551052
• LogD (pH = 7.4): 2.564267
• Log P: 2.5643852
• Molar Refractivity: 67.2638 cm^3
• Polarizability: 24.749016 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