2-chloro-4-[(2,2-dimethylpropyl)amino]benzamide

• ChemBase ID: 278133
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: c1(c(cc(NCC(C)(C)C)cc1)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1Cl)NCC(C)(C)C
• InChI: InChI=1S/C12H17ClN2O/c1-12(2,3)7-15-8-4-5-9(11(14)16)10(13)6-8/h4-6,15H,7H2,1-3H3,(H2,14,16)
• InChIKey: HVMABOGZTVOOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[(2,2-dimethylpropyl)amino]benzamide
• IUPAC Traditional name: 2-chloro-4-[(2,2-dimethylpropyl)amino]benzamide
• Synonyms: 2-chloro-4-[(2,2-dimethylpropyl)amino]benzamide

Database IDs

• MDL Number: MFCD14625244
• PubChem SID: 164334043
• PubChem CID: 53534295

CALCULATED PROPERTIES

• Acid pKa: 13.861926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5150754
• LogD (pH = 7.4): 2.5229123
• Log P: 2.5230129
• Molar Refractivity: 68.2773 cm^3
• Polarizability: 25.396538 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.395

Product Information

• Purity: 95%