{4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methanamine dihydrochloride

• ChemBase ID: 258834
• Molecular Formular: C12H22Cl2N2O2
• Molecular Mass: 297.22128
• Monoisotopic Mass: 296.10583331
• SMILES: c1(c(ccc(c1)CN)OCCN(C)C)OC.Cl.Cl
• Canonical SMILES: COc1cc(CN)ccc1OCCN(C)C.Cl.Cl
• InChI: InChI=1S/C12H20N2O2.2ClH/c1-14(2)6-7-16-11-5-4-10(9-13)8-12(11)15-3;;/h4-5,8H,6-7,9,13H2,1-3H3;2*1H
• InChIKey: BOEUTQSIVGMIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methanamine dihydrochloride
• IUPAC Traditional name: {4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methanamine dihydrochloride
• Synonyms: {4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methanamine dihydrochloride

Database IDs

• MDL Number: MFCD11802532
• PubChem SID: 164314744
• PubChem CID: 42937281

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.20805
• LogD (pH = 7.4): -2.5090783
• Log P: 0.80231625
• Molar Refractivity: 65.4769 cm^3
• Polarizability: 25.781254 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.851

Product Information

• Purity: 95%