4-amino-N-[2-(diethylamino)ethyl]-2-methylbenzamide

• ChemBase ID: 241212
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: c1(C(=O)NCCN(CC)CC)c(cc(cc1)N)C
• Canonical SMILES: CCN(CCNC(=O)c1ccc(cc1C)N)CC
• InChI: InChI=1S/C14H23N3O/c1-4-17(5-2)9-8-16-14(18)13-7-6-12(15)10-11(13)3/h6-7,10H,4-5,8-9,15H2,1-3H3,(H,16,18)
• InChIKey: SYAAUKCZXNDCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[2-(diethylamino)ethyl]-2-methylbenzamide
• IUPAC Traditional name: 4-amino-N-[2-(diethylamino)ethyl]-2-methylbenzamide
• Synonyms: 4-amino-N-[2-(diethylamino)ethyl]-2-methylbenzamide

Database IDs

• MDL Number: MFCD01679714
• PubChem SID: 164297122
• PubChem CID: 207665

CALCULATED PROPERTIES

• Acid pKa: 16.07485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7621039
• LogD (pH = 7.4): -0.18383811
• Log P: 1.464318
• Molar Refractivity: 77.291 cm^3
• Polarizability: 28.641363 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%