[3-amino-3-(4-methoxyphenyl)propyl]dimethylamine dihydrochloride

• ChemBase ID: 55187
• Molecular Formular: C12H22Cl2N2O
• Molecular Mass: 281.22188
• Monoisotopic Mass: 280.11091869
• SMILES: c1(ccc(cc1)C(CCN(C)C)N)OC.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)C(CCN(C)C)N.Cl.Cl
• InChI: InChI=1S/C12H20N2O.2ClH/c1-14(2)9-8-12(13)10-4-6-11(15-3)7-5-10;;/h4-7,12H,8-9,13H2,1-3H3;2*1H
• InChIKey: VXLAYNLXRKGHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-amino-3-(4-methoxyphenyl)propyl]dimethylamine dihydrochloride
• IUPAC Traditional name: [3-amino-3-(4-methoxyphenyl)propyl]dimethylamine dihydrochloride
• Synonyms: 1-(4-Methoxyphenyl)-N~3~,N~3~-dimethylpropane-1,3-diamine dihydrochloride

Database IDs

• MDL Number: MFCD13461794
• PubChem SID: 162059950
• PubChem CID: 56773497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.637542
• LogD (pH = 7.4): -2.1795182
• Log P: 1.0797143
• Molar Refractivity: 63.5493 cm^3
• Polarizability: 25.125643 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false