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

• ChemBase ID: 180791
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: c1(c(ccc(c1)CNCCCC)OC)OC
• Canonical SMILES: CCCCNCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H21NO2/c1-4-5-8-14-10-11-6-7-12(15-2)13(9-11)16-3/h6-7,9,14H,4-5,8,10H2,1-3H3
• InChIKey: DDWWSCZOAULJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[(3,4-dimethoxyphenyl)methyl]amine
• IUPAC Traditional name: butyl[(3,4-dimethoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164236701
• PubChem CID: 1747620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6556718
• LogD (pH = 7.4): 0.29248214
• Log P: 2.5401511
• Molar Refractivity: 66.106 cm^3
• Polarizability: 26.100546 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds