3-({[2-(dimethylamino)ethyl]amino}methyl)phenol dihydrochloride

• ChemBase ID: 262654
• Molecular Formular: C11H20Cl2N2O
• Molecular Mass: 267.1953
• Monoisotopic Mass: 266.09526863
• SMILES: N(CCNCc1cc(O)ccc1)(C)C.Cl.Cl
• Canonical SMILES: CN(CCNCc1cccc(c1)O)C.Cl.Cl
• InChI: InChI=1S/C11H18N2O.2ClH/c1-13(2)7-6-12-9-10-4-3-5-11(14)8-10;;/h3-5,8,12,14H,6-7,9H2,1-2H3;2*1H
• InChIKey: GQXSXXOQNGEWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(dimethylamino)ethyl]amino}methyl)phenol dihydrochloride
• IUPAC Traditional name: 3-({[2-(dimethylamino)ethyl]amino}methyl)phenol dihydrochloride
• Synonyms: 3-({[2-(dimethylamino)ethyl]amino}methyl)phenol dihydrochloride

Database IDs

• MDL Number: MFCD12913214
• PubChem SID: 164318564
• PubChem CID: 45792124

CALCULATED PROPERTIES

• Acid pKa: 9.627591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8500648
• LogD (pH = 7.4): -0.4877568
• Log P: 0.7471514
• Molar Refractivity: 59.306 cm^3
• Polarizability: 23.20613 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.223

Product Information

• Purity: 95%