2-(3-chlorophenyl)-2-[(2-methylpropyl)sulfanyl]ethan-1-amine hydrochloride

• ChemBase ID: 273171
• Molecular Formular: C12H19Cl2NS
• Molecular Mass: 280.25696
• Monoisotopic Mass: 279.06152597
• SMILES: c1(cc(Cl)ccc1)C(SCC(C)C)CN.Cl
• Canonical SMILES: NCC(c1cccc(c1)Cl)SCC(C)C.Cl
• InChI: InChI=1S/C12H18ClNS.ClH/c1-9(2)8-15-12(7-14)10-4-3-5-11(13)6-10;/h3-6,9,12H,7-8,14H2,1-2H3;1H
• InChIKey: MWGIRCDAOXHNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-[(2-methylpropyl)sulfanyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-[(2-methylpropyl)sulfanyl]ethanamine hydrochloride
• Synonyms: 2-(3-chlorophenyl)-2-[(2-methylpropyl)sulfanyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18483277
• PubChem SID: 164329081
• PubChem CID: 54592765

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.70551646
• LogD (pH = 7.4): 1.7967634
• Log P: 3.6698961
• Molar Refractivity: 69.8979 cm^3
• Polarizability: 27.832764 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.963

Product Information

• Purity: 95%