[2-(3,4-dimethoxyphenyl)ethyl](pentan-3-yl)amine

• ChemBase ID: 311320
• Molecular Formular: C15H25NO2
• Molecular Mass: 251.3645
• Monoisotopic Mass: 251.18852905
• SMILES: c1(c(ccc(c1)CCNC(CC)CC)OC)OC
• Canonical SMILES: CCC(NCCc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C15H25NO2/c1-5-13(6-2)16-10-9-12-7-8-14(17-3)15(11-12)18-4/h7-8,11,13,16H,5-6,9-10H2,1-4H3
• InChIKey: KYDSRFWXCVWCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl](pentan-3-yl)amine
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)ethyl](pentan-3-yl)amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]pentan-3-amine

Database IDs

• CAS Number: 461408-09-3
• MDL Number: MFCD02052606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08850366
• LogD (pH = 7.4): 0.44753867
• Log P: 3.3233411
• Molar Refractivity: 75.2028 cm^3
• Polarizability: 29.71389 Å^3
• Polar Surface Area: 30.49 Å^2