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

• ChemBase ID: 45485
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C11H13ClN2O/c12-9-5-4-8(6-10(9)13)14-11(15)7-2-1-3-7/h4-7H,1-3,13H2,(H,14,15)
• InChIKey: FWSCSECFJSTIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046433
• PubChem SID: 162050248
• PubChem CID: 16774060

CALCULATED PROPERTIES

• Acid pKa: 13.924013
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2100482
• LogD (pH = 7.4): 2.2104347
• Log P: 2.2104397
• Molar Refractivity: 62.4264 cm^3
• Polarizability: 23.024302 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