1-(4-butyl-2,5-dimethoxyphenyl)propan-2-amine

• ChemBase ID: 125226
• Molecular Formular: C15H25NO2
• Molecular Mass: 251.3645
• Monoisotopic Mass: 251.18852905
• SMILES: O(c1cc(c(OC)cc1CC(N)C)CCCC)C
• Canonical SMILES: CCCCc1cc(OC)c(cc1OC)CC(N)C
• InChI: InChI=1S/C15H25NO2/c1-5-6-7-12-9-15(18-4)13(8-11(2)16)10-14(12)17-3/h9-11H,5-8,16H2,1-4H3
• InChIKey: NGVDYAULSQKEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butyl-2,5-dimethoxyphenyl)propan-2-amine
• IUPAC Traditional name: 1-(4-butyl-2,5-dimethoxyphenyl)propan-2-amine
• Synonyms: 2,5-Dimethoxy-4-butyl-amphetamine; 2,5-Dimethoxy-4-butyl-1-ethyl-(alpha-methyl)amine; 2,5-Dimethoxy-4-butylamphetamine

Database IDs

• CAS Number: 63779-89-5
• PubChem SID: 162219576
• PubChem CID: 10060720
• CHEMBL: 8214
• Chemspider ID: 8236274
• Wikipedia Title: 2,5-Dimethoxy-4-butylamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31981
• LogD (pH = 7.4): 0.920059
• Log P: 3.3360353
• Molar Refractivity: 75.4758 cm^3
• Polarizability: 29.63385 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true