[(2-methoxyphenyl)methyl][3-(methylsulfanyl)propyl](prop-2-en-1-yl)amine

• ChemBase ID: 751002
• Molecular Formular: C15H23NOS
• Molecular Mass: 265.41422
• Monoisotopic Mass: 265.15003536
• SMILES: c1(CN(CC=C)CCCSC)c(OC)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1OC)CCCSC
• InChI: InChI=1S/C15H23NOS/c1-4-10-16(11-7-12-18-3)13-14-8-5-6-9-15(14)17-2/h4-6,8-9H,1,7,10-13H2,2-3H3
• InChIKey: HZKDYSXZXLZEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)methyl][3-(methylsulfanyl)propyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(2-methoxyphenyl)methyl][3-(methylsulfanyl)propyl]prop-2-en-1-ylamine
• Synonyms: N-(2-methoxybenzyl)-N-[3-(methylthio)propyl]prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94716483
• LogD (pH = 7.4): 2.718561
• Log P: 3.4964576
• Molar Refractivity: 82.0639 cm^3
• Polarizability: 31.95748 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.9
• LOG S: -3.46
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 9