3-amino-N-[2-(dimethylamino)ethyl]benzamide dihydrochloride

• ChemBase ID: 260325
• Molecular Formular: C11H19Cl2N3O
• Molecular Mass: 280.19406
• Monoisotopic Mass: 279.0905176
• SMILES: C(=O)(c1cc(N)ccc1)NCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCNC(=O)c1cccc(c1)N)C.Cl.Cl
• InChI: InChI=1S/C11H17N3O.2ClH/c1-14(2)7-6-13-11(15)9-4-3-5-10(12)8-9;;/h3-5,8H,6-7,12H2,1-2H3,(H,13,15);2*1H
• InChIKey: CXWFDVYSMUQVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197172
• PubChem SID: 164316235
• PubChem CID: 45791548

CALCULATED PROPERTIES

• Acid pKa: 15.132244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6533718
• LogD (pH = 7.4): -0.901958
• Log P: 0.23728074
• Molar Refractivity: 62.7526 cm^3
• Polarizability: 23.190937 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.365

Product Information

• Purity: 95%