dimethyl({2-[(methylamino)methyl]phenyl}methyl)amine dihydrochloride

• ChemBase ID: 55547
• Molecular Formular: C11H20Cl2N2
• Molecular Mass: 251.1959
• Monoisotopic Mass: 250.10035401
• SMILES: c1(CN(C)C)c(CNC)cccc1.Cl.Cl
• Canonical SMILES: CNCc1ccccc1CN(C)C.Cl.Cl
• InChI: InChI=1S/C11H18N2.2ClH/c1-12-8-10-6-4-5-7-11(10)9-13(2)3;;/h4-7,12H,8-9H2,1-3H3;2*1H
• InChIKey: OOGFCSIAUCPZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[(methylamino)methyl]phenyl}methyl)amine dihydrochloride
• IUPAC Traditional name: dimethyl({2-[(methylamino)methyl]phenyl}methyl)amine dihydrochloride
• Synonyms: {2-[(Dimethylamino)methyl]benzyl}methylamine dihydrochloride

Database IDs

• MDL Number: MFCD18071176
• PubChem SID: 162060310
• PubChem CID: 47000714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.780243
• LogD (pH = 7.4): -2.101528
• Log P: 1.4729915
• Molar Refractivity: 57.8487 cm^3
• Polarizability: 22.645674 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false