4-amino-2-chloro-N-propylbenzamide

• ChemBase ID: 262743
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1(c(cc(cc1)N)Cl)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)N
• InChI: InChI=1S/C10H13ClN2O/c1-2-5-13-10(14)8-4-3-7(12)6-9(8)11/h3-4,6H,2,5,12H2,1H3,(H,13,14)
• InChIKey: QSXXLLRXBMOBBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 204973-10-4
• MDL Number: MFCD09043004
• PubChem SID: 164318653
• PubChem CID: 16770717

CALCULATED PROPERTIES

• Acid pKa: 14.354213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.701189
• LogD (pH = 7.4): 1.7020009
• Log P: 1.7020112
• Molar Refractivity: 58.8109 cm^3
• Polarizability: 21.725609 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.053

Product Information

• Purity: 95%