[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]dimethylamine

• ChemBase ID: 122932
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: c1(cc(c(c(c1)OC)OC)OC)C(N(C)C)CN
• Canonical SMILES: NCC(c1cc(OC)c(c(c1)OC)OC)N(C)C
• InChI: InChI=1S/C13H22N2O3/c1-15(2)10(8-14)9-6-11(16-3)13(18-5)12(7-9)17-4/h6-7,10H,8,14H2,1-5H3
• InChIKey: VNKKIJXJEPUFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]dimethylamine
• IUPAC Traditional name: [2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]dimethylamine
• Synonyms: N1,N1-dimethyl-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine

Database IDs

• PubChem SID: 162217285
• PubChem CID: 377564

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9356906
• LogD (pH = 7.4): -0.92817837
• Log P: 0.70441204
• Molar Refractivity: 71.6103 cm^3
• Polarizability: 28.297495 Å^3
• Polar Surface Area: 56.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true