(pentan-3-yl)[(2,4,5-trimethoxyphenyl)methyl]amine

• ChemBase ID: 310909
• Molecular Formular: C15H25NO3
• Molecular Mass: 267.3639
• Monoisotopic Mass: 267.18344367
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CNC(CC)CC
• Canonical SMILES: CCC(NCc1cc(OC)c(cc1OC)OC)CC
• InChI: InChI=1S/C15H25NO3/c1-6-12(7-2)16-10-11-8-14(18-4)15(19-5)9-13(11)17-3/h8-9,12,16H,6-7,10H2,1-5H3
• InChIKey: NKDYKBBPOOZLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentan-3-yl)[(2,4,5-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: pentan-3-yl[(2,4,5-trimethoxyphenyl)methyl]amine
• Synonyms: (1-ethylpropyl)(2,4,5-trimethoxybenzyl)amine

Database IDs

• CAS Number: 356094-16-1
• MDL Number: MFCD01468871

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26194614
• LogD (pH = 7.4): 0.977858
• Log P: 2.8770087
• Molar Refractivity: 76.911 cm^3
• Polarizability: 30.452429 Å^3
• Polar Surface Area: 39.72 Å^2