2-(4-butoxy-3,5-dimethoxyphenyl)ethan-1-amine

• ChemBase ID: 126281
• Molecular Formular: C14H23NO3
• Molecular Mass: 253.33732
• Monoisotopic Mass: 253.1677936
• SMILES: COc1cc(cc(OC)c1OCCCC)CCN
• Canonical SMILES: CCCCOc1c(OC)cc(cc1OC)CCN
• InChI: InChI=1S/C14H23NO3/c1-4-5-8-18-14-12(16-2)9-11(6-7-15)10-13(14)17-3/h9-10H,4-8,15H2,1-3H3
• InChIKey: CHHALFOHMQNBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butoxy-3,5-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: buscaline
• Synonyms: 3,5-Dimethoxy-4-butoxyphenethylamine; 2-(3,5-Dimethoxy-4-butoxyphenyl)ethanamine; Buscaline

Database IDs

• CAS Number: 64778-75-2
• PubChem SID: 162220620
• PubChem CID: 15102780
• CHEMBL: 159467
• Chemspider ID: 10440102
• Wikipedia Title: Buscaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7702754
• LogD (pH = 7.4): -0.05038077
• Log P: 2.2385607
• Molar Refractivity: 72.5496 cm^3
• Polarizability: 28.537794 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true