[(3,4-dimethoxyphenyl)methyl](3-methoxypropyl)amine

• ChemBase ID: 122372
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: c1(c(ccc(c1)CNCCCOC)OC)OC
• Canonical SMILES: COCCCNCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H21NO3/c1-15-8-4-7-14-10-11-5-6-12(16-2)13(9-11)17-3/h5-6,9,14H,4,7-8,10H2,1-3H3
• InChIKey: KLKCCXUPKWAKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl](3-methoxypropyl)amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl](3-methoxypropyl)amine
• Synonyms: N-(3,4-dimethoxybenzyl)-3-methoxypropan-1-amine

Database IDs

• PubChem SID: 162216725
• PubChem CID: 16394895

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.941423
• LogD (pH = 7.4): -0.8345911
• Log P: 1.2292364
• Molar Refractivity: 68.1413 cm^3
• Polarizability: 26.78537 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true