3-amino-4-chloro-N-methyl-N-(propan-2-yl)benzamide

• ChemBase ID: 267397
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(N(C(C)C)C)c1cc(c(cc1)Cl)N
• Canonical SMILES: CC(N(C(=O)c1ccc(c(c1)N)Cl)C)C
• InChI: InChI=1S/C11H15ClN2O/c1-7(2)14(3)11(15)8-4-5-9(12)10(13)6-8/h4-7H,13H2,1-3H3
• InChIKey: IZXLPZMCTPDTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-methyl-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-amino-4-chloro-N-isopropyl-N-methylbenzamide
• Synonyms: 3-amino-4-chloro-N-methyl-N-(propan-2-yl)benzamide

Database IDs

• MDL Number: MFCD09735568
• PubChem SID: 164323307
• PubChem CID: 16788803

CALCULATED PROPERTIES

• Acid pKa: 19.934938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8196391
• LogD (pH = 7.4): 1.8197386
• Log P: 1.8197399
• Molar Refractivity: 63.6024 cm^3
• Polarizability: 23.549805 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.562

Product Information

• Purity: 95%