4-(aminomethyl)-N-[2-(diethylamino)ethyl]benzamide dihydrochloride

• ChemBase ID: 257633
• Molecular Formular: C14H25Cl2N3O
• Molecular Mass: 322.2738
• Monoisotopic Mass: 321.1374678
• SMILES: C(=O)(c1ccc(cc1)CN)NCCN(CC)CC.Cl.Cl
• Canonical SMILES: CCN(CCNC(=O)c1ccc(cc1)CN)CC.Cl.Cl
• InChI: InChI=1S/C14H23N3O.2ClH/c1-3-17(4-2)10-9-16-14(18)13-7-5-12(11-15)6-8-13;;/h5-8H,3-4,9-11,15H2,1-2H3,(H,16,18);2*1H
• InChIKey: XZLBBALRDBDRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-[2-(diethylamino)ethyl]benzamide dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-[2-(diethylamino)ethyl]benzamide dihydrochloride
• Synonyms: 4-(aminomethyl)-N-[2-(diethylamino)ethyl]benzamide dihydrochloride

Database IDs

• MDL Number: MFCD11505509
• PubChem SID: 164313543
• PubChem CID: 42937479

CALCULATED PROPERTIES

• Acid pKa: 14.919611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.290906
• LogD (pH = 7.4): -2.687715
• Log P: 0.9055911
• Molar Refractivity: 76.0228 cm^3
• Polarizability: 29.106112 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%