4-({[(4-aminophenyl)methyl]sulfanyl}methyl)aniline

• ChemBase ID: 37011
• Molecular Formular: C14H16N2S
• Molecular Mass: 244.35524
• Monoisotopic Mass: 244.10341952
• SMILES: c1c(ccc(c1)N)CSCc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)CSCc1ccc(cc1)N
• InChI: InChI=1S/C14H16N2S/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8H,9-10,15-16H2
• InChIKey: AMZHYMYRVMTQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-aminophenyl)methyl]sulfanyl}methyl)aniline
• IUPAC Traditional name: 4-({[(4-aminophenyl)methyl]sulfanyl}methyl)aniline
• Synonyms: (4-{[(4-Aminobenzyl)thio]methyl}phenyl)amine

Database IDs

• MDL Number: MFCD00496583
• PubChem SID: 161000318
• PubChem CID: 4351285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7453947
• LogD (pH = 7.4): 2.8063061
• Log P: 2.807118
• Molar Refractivity: 77.6161 cm^3
• Polarizability: 28.984413 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false