2-amino-4-chloro-N-propylbenzamide

• ChemBase ID: 260423
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1(c(cc(cc1)Cl)N)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1N)Cl
• InChI: InChI=1S/C10H13ClN2O/c1-2-5-13-10(14)8-4-3-7(11)6-9(8)12/h3-4,6H,2,5,12H2,1H3,(H,13,14)
• InChIKey: ANGDOQGIJBNKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-N-propylbenzamide
• IUPAC Traditional name: 2-amino-4-chloro-N-propylbenzamide
• Synonyms: 2-amino-4-chloro-N-propylbenzamide

Database IDs

• MDL Number: MFCD09050070
• PubChem SID: 164316333
• PubChem CID: 16777608

CALCULATED PROPERTIES

• Acid pKa: 15.153347
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3518634
• LogD (pH = 7.4): 2.3520093
• Log P: 2.3520112
• Molar Refractivity: 58.8109 cm^3
• Polarizability: 21.713634 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%