4-({[3-(dimethylamino)propyl](methyl)amino}methyl)benzoic acid dihydrochloride

• ChemBase ID: 810391
• Molecular Formular: C14H24Cl2N2O2
• Molecular Mass: 323.25856
• Monoisotopic Mass: 322.12148338
• SMILES: Cl.Cl.c1(C(=O)O)ccc(cc1)CN(C)CCCN(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)O)CCCN(C)C.Cl.Cl
• InChI: InChI=1S/C14H22N2O2.2ClH/c1-15(2)9-4-10-16(3)11-12-5-7-13(8-6-12)14(17)18;;/h5-8H,4,9-11H2,1-3H3,(H,17,18);2*1H
• InChIKey: IIURKQAZGLGLNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(dimethylamino)propyl](methyl)amino}methyl)benzoic acid dihydrochloride
• IUPAC Traditional name: 4-({[3-(dimethylamino)propyl](methyl)amino}methyl)benzoic acid dihydrochloride
• Synonyms: 4-([(3-DIMETHYLAMINO-PROPYL)-METHYL-AMINO]-METHYL)-BENZOIC ACID DIHYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 3.6328363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9277682
• LogD (pH = 7.4): -1.3558046
• Log P: -1.132386
• Molar Refractivity: 74.7414 cm^3
• Polarizability: 28.59122 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%