5-amino-2-chloro-N-(2-methylpropyl)benzamide

• ChemBase ID: 262573
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: c1(C(=O)NCC(C)C)c(ccc(c1)N)Cl
• Canonical SMILES: CC(CNC(=O)c1cc(N)ccc1Cl)C
• InChI: InChI=1S/C11H15ClN2O/c1-7(2)6-14-11(15)9-5-8(13)3-4-10(9)12/h3-5,7H,6,13H2,1-2H3,(H,14,15)
• InChIKey: BBJSEBCVTSKMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 5-amino-2-chloro-N-(2-methylpropyl)benzamide
• Synonyms: 5-amino-2-chloro-N-(2-methylpropyl)benzamide

Database IDs

• MDL Number: MFCD09045966
• PubChem SID: 164318483
• PubChem CID: 16773610

CALCULATED PROPERTIES

• Acid pKa: 13.708553
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0662327
• LogD (pH = 7.4): 2.0669744
• Log P: 2.0669842
• Molar Refractivity: 63.2825 cm^3
• Polarizability: 23.549515 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.452

Product Information

• Purity: 95%