1-(2,5-dimethoxy-4-pentylphenyl)propan-2-amine

• ChemBase ID: 125225
• Molecular Formular: C16H27NO2
• Molecular Mass: 265.39108
• Monoisotopic Mass: 265.20417911
• SMILES: COc1cc(CCCCC)c(cc1CC(C)N)OC
• Canonical SMILES: CCCCCc1cc(OC)c(cc1OC)CC(N)C
• InChI: InChI=1S/C16H27NO2/c1-5-6-7-8-13-10-16(19-4)14(9-12(2)17)11-15(13)18-3/h10-12H,5-9,17H2,1-4H3
• InChIKey: VLJORLCVOAUUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxy-4-pentylphenyl)propan-2-amine
• IUPAC Traditional name: 1-(2,5-dimethoxy-4-pentylphenyl)propan-2-amine
• Synonyms: 2,5-Dimethoxy-4-amyl-amphetamine2,5-Dimethoxy-4-amyl-1-ethyl-(alpha-methyl)amine; 2,5-Dimethoxy-4-amylamphetamine

Database IDs

• CAS Number: 63779-90-8
• PubChem SID: 162219575
• PubChem CID: 12262512
• CHEMBL: 161416
• Chemspider ID: 10440619
• Wikipedia Title: 2,5-Dimethoxy-4-amylamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7643787
• LogD (pH = 7.4): 1.3646294
• Log P: 3.780604
• Molar Refractivity: 80.0768 cm^3
• Polarizability: 31.47868 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true