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

• ChemBase ID: 271459
• Molecular Formular: C12H21Cl2N3O
• Molecular Mass: 294.22064
• Monoisotopic Mass: 293.10616767
• SMILES: C(=O)(c1ccc(cc1)CN)NCCN(C)C.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)C(=O)NCCN(C)C.Cl.Cl
• InChI: InChI=1S/C12H19N3O.2ClH/c1-15(2)8-7-14-12(16)11-5-3-10(9-13)4-6-11;;/h3-6H,7-9,13H2,1-2H3,(H,14,16);2*1H
• InChIKey: CSTZITLYRABXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977134
• PubChem SID: 164327369
• PubChem CID: 50988358

CALCULATED PROPERTIES

• Acid pKa: 14.919616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.67057
• LogD (pH = 7.4): -2.8920932
• Log P: 0.19197513
• Molar Refractivity: 66.5256 cm^3
• Polarizability: 25.417826 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.224

Product Information

• Purity: 95%