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

• ChemBase ID: 45498
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C12H15ClN2O/c13-10-6-5-9(7-11(10)14)15-12(16)8-3-1-2-4-8/h5-8H,1-4,14H2,(H,15,16)
• InChIKey: HNHPMHOUVMELOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043890
• PubChem SID: 162050261
• PubChem CID: 16771588

CALCULATED PROPERTIES

• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.924013
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6545868
• LogD (pH = 7.4): 2.655003
• Log P: 2.6550086
• Molar Refractivity: 67.0274 cm^3
• Polarizability: 24.860079 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false