4-amino-2-chloro-N-{2-[ethyl(methyl)amino]ethyl}benzamide

• ChemBase ID: 240258
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: c1(c(cc(cc1)N)Cl)C(=O)NCCN(CC)C
• Canonical SMILES: CCN(CCNC(=O)c1ccc(cc1Cl)N)C
• InChI: InChI=1S/C12H18ClN3O/c1-3-16(2)7-6-15-12(17)10-5-4-9(14)8-11(10)13/h4-5,8H,3,6-7,14H2,1-2H3,(H,15,17)
• InChIKey: SNOOYAMDKDNWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-N-{2-[ethyl(methyl)amino]ethyl}benzamide
• IUPAC Traditional name: 4-amino-2-chloro-N-{2-[ethyl(methyl)amino]ethyl}benzamide
• Synonyms: 4-amino-2-chloro-N-{2-[ethyl(methyl)amino]ethyl}benzamide

Database IDs

• MDL Number: MFCD17370254
• PubChem SID: 164296168
• PubChem CID: 55097939

CALCULATED PROPERTIES

• Acid pKa: 14.336418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8752277
• LogD (pH = 7.4): -0.191369
• Log P: 1.1981333
• Molar Refractivity: 72.306 cm^3
• Polarizability: 26.926203 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.935

Product Information

• Purity: 95%