4-amino-2-chloro-N-[1-(diethylamino)propan-2-yl]benzamide

• ChemBase ID: 242567
• Molecular Formular: C14H22ClN3O
• Molecular Mass: 283.79698
• Monoisotopic Mass: 283.14514002
• SMILES: c1(C(=O)NC(CN(CC)CC)C)c(cc(cc1)N)Cl
• Canonical SMILES: CCN(CC(NC(=O)c1ccc(cc1Cl)N)C)CC
• InChI: InChI=1S/C14H22ClN3O/c1-4-18(5-2)9-10(3)17-14(19)12-7-6-11(16)8-13(12)15/h6-8,10H,4-5,9,16H2,1-3H3,(H,17,19)
• InChIKey: HTVWQABJWLTOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-N-[1-(diethylamino)propan-2-yl]benzamide
• IUPAC Traditional name: 4-amino-2-chloro-N-[1-(diethylamino)propan-2-yl]benzamide
• Synonyms: 4-amino-2-chloro-N-[1-(diethylamino)propan-2-yl]benzamide

Database IDs

• MDL Number: MFCD15469005
• PubChem SID: 164298477
• PubChem CID: 61977824

CALCULATED PROPERTIES

• Acid pKa: 14.454604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3450909
• LogD (pH = 7.4): 0.1013868
• Log P: 1.9715164
• Molar Refractivity: 81.4734 cm^3
• Polarizability: 30.602184 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%