4-({[2-(dimethylamino)ethyl]amino}methyl)benzoic acid dihydrochloride

• ChemBase ID: 124413
• Molecular Formular: C12H20Cl2N2O2
• Molecular Mass: 295.2054
• Monoisotopic Mass: 294.09018325
• SMILES: C(=O)(c1ccc(cc1)CNCCN(C)C)O.Cl.Cl
• Canonical SMILES: CN(CCNCc1ccc(cc1)C(=O)O)C.Cl.Cl
• InChI: InChI=1S/C12H18N2O2.2ClH/c1-14(2)8-7-13-9-10-3-5-11(6-4-10)12(15)16;;/h3-6,13H,7-9H2,1-2H3,(H,15,16);2*1H
• InChIKey: HIPSWKWIEDXQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(dimethylamino)ethyl]amino}methyl)benzoic acid dihydrochloride
• IUPAC Traditional name: 4-({[2-(dimethylamino)ethyl]amino}methyl)benzoic acid dihydrochloride
• Synonyms: 4-(((2-(dimethylamino)ethyl)amino)methyl)benzoic acid dihydrochloride

Database IDs

• PubChem SID: 162218766
• PubChem CID: 17159675

CALCULATED PROPERTIES

• Acid pKa: 3.7688282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4341656
• LogD (pH = 7.4): -1.3020643
• Log P: -1.3029082
• Molar Refractivity: 64.5813 cm^3
• Polarizability: 24.905937 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl