{[4-(methylsulfanyl)phenyl]methyl}[3-(morpholin-4-yl)propyl]amine

• ChemBase ID: 14901
• Molecular Formular: C15H24N2OS
• Molecular Mass: 280.42886
• Monoisotopic Mass: 280.1609344
• SMILES: c1(ccc(cc1)SC)CNCCCN1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)CNCCCN1CCOCC1
• InChI: InChI=1S/C15H24N2OS/c1-19-15-5-3-14(4-6-15)13-16-7-2-8-17-9-11-18-12-10-17/h3-6,16H,2,7-13H2,1H3
• InChIKey: LCWAYLXLLPLSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(methylsulfanyl)phenyl]methyl}[3-(morpholin-4-yl)propyl]amine
• IUPAC Traditional name: {[4-(methylsulfanyl)phenyl]methyl}[3-(morpholin-4-yl)propyl]amine
• Synonyms: (4-Methylsulfanyl-benzyl)-(3-morpholin-4-yl-propyl)-amine

Database IDs

• MDL Number: MFCD05238074
• PubChem SID: 160978208
• PubChem CID: 1818007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8779719
• LogD (pH = 7.4): -0.33071744
• Log P: 2.0199156
• Molar Refractivity: 84.0239 cm^3
• Polarizability: 32.974983 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false