4-amino-2-chloro-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase ID: 123791
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: c1(c(cc(cc1)N)Cl)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(cc1Cl)N)C
• InChI: InChI=1S/C11H16ClN3O/c1-15(2)6-5-14-11(16)9-4-3-8(13)7-10(9)12/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)
• InChIKey: MDPZQLSUARJSFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218144
• PubChem CID: 16777421

CALCULATED PROPERTIES

• Acid pKa: 14.336421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0471437
• LogD (pH = 7.4): -0.29788548
• Log P: 0.8413254
• Molar Refractivity: 67.5574 cm^3
• Polarizability: 25.0899 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true