(2-Methoxybenzyl)[4-(methylthio)benzyl]amine
Basic information
- CAS
353779-34-7- Standard SMILES
COc1ccccc1CNCc1ccc(SC)cc1- InChIKey
VYOGBOUZLZXXKN-UHFFFAOYSA-N- Molecular formula
- C16H19NOS
- Average molar mass
- 273.4 g/mol
- Monoisotopic mass
- 273.1187354
Names & identifiers
- Preferred name
- (2-Methoxybenzyl)[4-(methylthio)benzyl]amine
- IUPAC
- N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine
- English name
- CHEMBRDG-BB 5564550
- Molecular formula
- C16H19NOS
- Molecular weight
- 273.39
Names & synonyms
353779-34-7(2-METHOXYBENZYL)[4-(METHYLTHIO)BENZYL]AMINEN-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine(2-methoxyphenyl)-N-[4-(methylsulfanyl)benzyl]methanamineCambridge id 5564550Oprea1_780245Oprea1_788695DTXSID403533601-(2-methoxyphenyl)-N-[4-(methylsulfanyl)benzyl]methanamineSTK145719AKOS000546124DB-179131
Show more names
CHEMBRDG-BB 5564550(2-methoxybenzyl)[4-(methylthio)benzyl]amine(SALTDATA: HBr)Benzenemethanamine, N-[(2-methoxyphenyl)methyl]-4-(methylthio)-
ST45110878AB00089421-01AG-690/11822499[(2-methoxyphenyl)methyl][(4-methylthiophenyl)methyl]amineN-(2-Methoxybenzyl)-1-(4-(methylthio)phenyl)methanamine1-(2-Methoxyphenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}methanamine1-(2-methoxyphenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}methanamine--oxalic acid (1/1)
Database identifiers
- CAS
353779-34-7- PubChem CID
- 738588
- DTXSID
DTXSID40353360
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Boiling point
- 399.8 · 399.8±32.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- pka
- 8.54 · 8.54±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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