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

• ChemBase ID: 45491
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1C)N
• InChI: InChI=1S/C13H18N2O/c1-9-11(14)7-4-8-12(9)15-13(16)10-5-2-3-6-10/h4,7-8,10H,2-3,5-6,14H2,1H3,(H,15,16)
• InChIKey: YAECDYOXTAMELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048722
• PubChem SID: 162050254
• PubChem CID: 16776277

CALCULATED PROPERTIES

• Acid pKa: 14.127511
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5526948
• LogD (pH = 7.4): 2.564236
• Log P: 2.5643852
• Molar Refractivity: 67.2638 cm^3
• Polarizability: 24.749928 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