[2-amino-1-(3,4-dimethoxyphenyl)ethyl]dimethylamine

• ChemBase ID: 31041
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: c1(cc(c(cc1)OC)OC)C(N(C)C)CN
• Canonical SMILES: NCC(c1ccc(c(c1)OC)OC)N(C)C
• InChI: InChI=1S/C12H20N2O2/c1-14(2)10(8-13)9-5-6-11(15-3)12(7-9)16-4/h5-7,10H,8,13H2,1-4H3
• InChIKey: UEMUYGSFWRCGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(3,4-dimethoxyphenyl)ethyl]dimethylamine
• IUPAC Traditional name: [2-amino-1-(3,4-dimethoxyphenyl)ethyl]dimethylamine
• Synonyms: 1-(3,4-dimethoxyphenyl)-N1,N1-dimethylethane-1,2-diamine; N-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-N,N-dimethylamine; 1-(3,4-Dimethoxy-phenyl)-N*1*,N*1*-dimethyl-ethane-1,2-diamine

Database IDs

• MDL Number: MFCD06373948
• PubChem SID: 160994348
• PubChem CID: 3734226

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9603603
• LogD (pH = 7.4): -0.8433088
• Log P: 0.8620833
• Molar Refractivity: 65.1471 cm^3
• Polarizability: 25.780762 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 161°C
• Hydrophobicity(logP): 0.971

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%