3-amino-N-[2-(diethylamino)ethyl]benzamide

• ChemBase ID: 258738
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: C(=O)(c1cc(N)ccc1)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1cccc(c1)N)CC
• InChI: InChI=1S/C13H21N3O/c1-3-16(4-2)9-8-15-13(17)11-6-5-7-12(14)10-11/h5-7,10H,3-4,8-9,14H2,1-2H3,(H,15,17)
• InChIKey: NFGFDYHTOKACDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09740008
• PubChem SID: 164314648
• PubChem CID: 16793194

CALCULATED PROPERTIES

• Acid pKa: 15.132238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2728605
• LogD (pH = 7.4): -0.6972257
• Log P: 0.9508967
• Molar Refractivity: 72.2498 cm^3
• Polarizability: 26.875946 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%