2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine

C17H21NOS — CID 60658282

IUPAC2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
SMILESCSCCNCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H21NOS/c1-20-12-11-18-13-15-7-9-17(10-8-15)19-14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3
InChIKeySXZAXSVTKWJUCO-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.72
Rot. Bonds8

About 2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine

2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine (PubChem CID 60658282) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
PubChem CID60658282
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
SMILESCSCCNCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H21NOS/c1-20-12-11-18-13-15-7-9-17(10-8-15)19-14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3
InChIKeySXZAXSVTKWJUCO-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-phenylmethoxyphenyl)methylamino]ethanol
CID 2200287
N-[(4-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658332
N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
CID 17331183
5-[(4-phenylmethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211513
N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine
CID 130748244
N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214463
2-(2-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17207157
2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine
CID 19048210
N-methyl-2-[(4-phenylmethoxyphenyl)methylamino]acetamide
CID 22421272
N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 142139849
1-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 11381752
N-[[4-[(4-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 62450171

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine (CID 60658282) is 2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine is CSCCNCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine?
The InChIKey is SXZAXSVTKWJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-20-12-11-18-13-15-7-9-17(10-8-15)19-14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3.
What are the key properties of 2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine?
2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine has a molecular weight of 287.43 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 60658282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).