benzyl[3-(dimethylamino)propyl]amine dihydrochloride

• ChemBase ID: 234577
• Molecular Formular: C12H22Cl2N2
• Molecular Mass: 265.22248
• Monoisotopic Mass: 264.11600407
• SMILES: N(CCCNCc1ccccc1)(C)C.Cl.Cl
• Canonical SMILES: CN(CCCNCc1ccccc1)C.Cl.Cl
• InChI: InChI=1S/C12H20N2.2ClH/c1-14(2)10-6-9-13-11-12-7-4-3-5-8-12;;/h3-5,7-8,13H,6,9-11H2,1-2H3;2*1H
• InChIKey: JGQBCGXIUWISNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[3-(dimethylamino)propyl]amine dihydrochloride
• IUPAC Traditional name: benzyl[3-(dimethylamino)propyl]amine dihydrochloride
• Synonyms: N'-benzyl-N,N-dimethylpropane-1,3-diamine dihydrochloride

Database IDs

• CAS Number: 32857-22-0
• MDL Number: MFCD07108695
• PubChem SID: 164290487
• PubChem CID: 16244918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.0377693
• LogD (pH = 7.4): -1.5936579
• Log P: 1.6101989
• Molar Refractivity: 62.1905 cm^3
• Polarizability: 24.497929 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.175

Product Information

• Purity: 95%
• Salt Data: 2HCl