2-[4-(cyclopropylsulfanyl)-2,5-dimethoxyphenyl]ethan-1-amine

• ChemBase ID: 125322
• Molecular Formular: C13H19NO2S
• Molecular Mass: 253.36046
• Monoisotopic Mass: 253.11364985
• SMILES: COc1cc(SC2CC2)c(cc1CCN)OC
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)SC1CC1
• InChI: InChI=1S/C13H19NO2S/c1-15-11-8-13(17-10-3-4-10)12(16-2)7-9(11)5-6-14/h7-8,10H,3-6,14H2,1-2H3
• InChIKey: HHAPMOUVSYQKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylsulfanyl)-2,5-dimethoxyphenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(cyclopropylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
• Synonyms: 2C-T-15

Database IDs

• CAS Number: 952006-95-0
• PubChem SID: 162219672
• PubChem CID: 44719534
• Chemspider ID: 21106229
• Wikipedia Title: 2C-T-15

CALCULATED PROPERTIES

• Log P: 1.9585587
• Molar Refractivity: 72.2813 cm^3
• Polarizability: 28.338459 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0451182
• LogD (pH = 7.4): -0.25877684

PROPERTIES

Physical Property

• Melting Point: 203.5-204.5 °C