2-{4-[(cyclopropylmethyl)sulfanyl]-2,5-dimethoxyphenyl}ethan-1-amine

• ChemBase ID: 125329
• Molecular Formular: C14H21NO2S
• Molecular Mass: 267.38704
• Monoisotopic Mass: 267.12929992
• SMILES: COc1cc(SCC2CC2)c(cc1CCN)OC
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)SCC1CC1
• InChI: InChI=1S/C14H21NO2S/c1-16-12-8-14(18-9-10-3-4-10)13(17-2)7-11(12)5-6-15/h7-8,10H,3-6,9,15H2,1-2H3
• InChIKey: AHMSSHCYIDBVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(cyclopropylmethyl)sulfanyl]-2,5-dimethoxyphenyl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(cyclopropylmethyl)sulfanyl]-2,5-dimethoxyphenyl}ethanamine
• Synonyms: 2C-T-8

Database IDs

• CAS Number: 207740-27-0
• PubChem SID: 162219679
• PubChem CID: 44350055
• CHEMBL: 127995
• Chemspider ID: 21106234
• Wikipedia Title: 2C-T-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62637305
• LogD (pH = 7.4): 0.15942839
• Log P: 2.3773494
• Molar Refractivity: 76.9629 cm^3
• Polarizability: 30.180681 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true