2-{3-[(dimethylamino)methyl]phenyl}ethan-1-amine dihydrochloride

• ChemBase ID: 271694
• Molecular Formular: C11H20Cl2N2
• Molecular Mass: 251.1959
• Monoisotopic Mass: 250.10035401
• SMILES: c1(CN(C)C)cc(ccc1)CCN.Cl.Cl
• Canonical SMILES: NCCc1cccc(c1)CN(C)C.Cl.Cl
• InChI: InChI=1S/C11H18N2.2ClH/c1-13(2)9-11-5-3-4-10(8-11)6-7-12;;/h3-5,8H,6-7,9,12H2,1-2H3;2*1H
• InChIKey: GMBITKBWBYNBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(dimethylamino)methyl]phenyl}ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-{3-[(dimethylamino)methyl]phenyl}ethanamine dihydrochloride
• Synonyms: 2-{3-[(dimethylamino)methyl]phenyl}ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18089409
• PubChem SID: 164327604
• PubChem CID: 50988355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.8785458
• LogD (pH = 7.4): -2.5719159
• Log P: 1.3290722
• Molar Refractivity: 57.8291 cm^3
• Polarizability: 22.567152 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%