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

• ChemBase ID: 264495
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: C(=O)(c1cc(c(cc1)Cl)N)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C11H16ClN3O/c1-15(2)6-5-14-11(16)8-3-4-9(12)10(13)7-8/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)
• InChIKey: NYFBRISXVALGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC Traditional name: 3-amino-4-chloro-N-[2-(dimethylamino)ethyl]benzamide
• Synonyms: 3-amino-4-chloro-N-[2-(dimethylamino)ethyl]benzamide

Database IDs

• MDL Number: MFCD09048086
• PubChem SID: 164320405
• PubChem CID: 16775650

CALCULATED PROPERTIES

• Acid pKa: 14.87566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0465596
• LogD (pH = 7.4): -0.29787832
• Log P: 0.8413254
• Molar Refractivity: 67.5574 cm^3
• Polarizability: 25.07918 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.236

Product Information

• Purity: 95%