N-(4-amino-2-methylphenyl)cyclopentanecarboxamide

• ChemBase ID: 45500
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1C)N
• InChI: InChI=1S/C13H18N2O/c1-9-8-11(14)6-7-12(9)15-13(16)10-4-2-3-5-10/h6-8,10H,2-5,14H2,1H3,(H,15,16)
• InChIKey: MFMKLLUADPTKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)cyclopentanecarboxamide
• Synonyms: N-(4-Amino-2-methylphenyl)cyclopentanecarboxamide

Database IDs

• CAS Number: 926227-21-6
• MDL Number: MFCD09048141
• PubChem SID: 162050263
• PubChem CID: 16775704

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.992334
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5388381
• LogD (pH = 7.4): 2.564054
• Log P: 2.5643852
• Molar Refractivity: 67.2638 cm^3
• Polarizability: 24.748852 Å^3
• Polar Surface Area: 55.12 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false