(2-aminoethyl)({[3-(methylsulfanyl)phenyl]methyl})(propan-2-yl)amine

• ChemBase ID: 740082
• Molecular Formular: C13H22N2S
• Molecular Mass: 238.39218
• Monoisotopic Mass: 238.15036971
• SMILES: N(Cc1cc(SC)ccc1)(C(C)C)CCN
• Canonical SMILES: NCCN(C(C)C)Cc1cccc(c1)SC
• InChI: InChI=1S/C13H22N2S/c1-11(2)15(8-7-14)10-12-5-4-6-13(9-12)16-3/h4-6,9,11H,7-8,10,14H2,1-3H3
• InChIKey: MFNJTBZPXGHDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)({[3-(methylsulfanyl)phenyl]methyl})(propan-2-yl)amine
• IUPAC Traditional name: (2-aminoethyl)(isopropyl){[3-(methylsulfanyl)phenyl]methyl}amine
• Synonyms: N-isopropyl-N-[3-(methylthio)benzyl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0500698
• LogD (pH = 7.4): 0.217449
• Log P: 2.519259
• Molar Refractivity: 74.4768 cm^3
• Polarizability: 29.364529 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.47
• LOG S: -2.04
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 6