(1-methoxypropan-2-yl)({[4-(methylsulfanyl)phenyl]methyl})amine hydrochloride

• ChemBase ID: 24086
• Molecular Formular: C12H20ClNOS
• Molecular Mass: 261.8113
• Monoisotopic Mass: 261.09541295
• SMILES: c1(ccc(cc1)SC)CNC(COC)C.Cl
• Canonical SMILES: COCC(NCc1ccc(cc1)SC)C.Cl
• InChI: InChI=1S/C12H19NOS.ClH/c1-10(9-14-2)13-8-11-4-6-12(15-3)7-5-11;/h4-7,10,13H,8-9H2,1-3H3;1H
• InChIKey: SPMQEICNJPHQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methoxypropan-2-yl)({[4-(methylsulfanyl)phenyl]methyl})amine hydrochloride
• IUPAC Traditional name: (1-methoxypropan-2-yl)({[4-(methylsulfanyl)phenyl]methyl})amine hydrochloride
• Synonyms: (2-Methoxy-1-methyl-ethyl)-(4-methylsulfanyl-benzyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD09997635
• PubChem SID: 160987393
• PubChem CID: 46735967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.55600256
• LogD (pH = 7.4): 0.82933027
• Log P: 2.5294113
• Molar Refractivity: 67.5272 cm^3
• Polarizability: 26.652525 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false