[2-amino-1-(2,5-dimethoxyphenyl)ethyl]dimethylamine dihydrochloride

• ChemBase ID: 31156
• Molecular Formular: C12H22Cl2N2O2
• Molecular Mass: 297.22128
• Monoisotopic Mass: 296.10583331
• SMILES: c1(C(N(C)C)CN)c(ccc(c1)OC)OC.Cl.Cl
• Canonical SMILES: COc1ccc(c(c1)C(N(C)C)CN)OC.Cl.Cl
• InChI: InChI=1S/C12H20N2O2.2ClH/c1-14(2)11(8-13)10-7-9(15-3)5-6-12(10)16-4;;/h5-7,11H,8,13H2,1-4H3;2*1H
• InChIKey: YHYXHZXWAFCNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(2,5-dimethoxyphenyl)ethyl]dimethylamine dihydrochloride
• IUPAC Traditional name: [2-amino-1-(2,5-dimethoxyphenyl)ethyl]dimethylamine dihydrochloride
• Synonyms: 1-(2,5-Dimethoxy-phenyl)-N*1*,N*1*-dimethyl-ethane-1,2-diamine dihydrochloride

Database IDs

• MDL Number: MFCD11506547
• PubChem SID: 160994463
• PubChem CID: 46736483

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.434243
• LogD (pH = 7.4): -0.6333
• Log P: 0.8620833
• Molar Refractivity: 65.1471 cm^3
• Polarizability: 25.778545 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false