2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine

C16H25NO2S — CID 66348148

IUPAC2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine
SMILESCOCCNCc1cccc(SCCC2CCCO2)c1
InChIInChI=1S/C16H25NO2S/c1-18-10-8-17-13-14-4-2-6-16(12-14)20-11-7-15-5-3-9-19-15/h2,4,6,12,15,17H,3,5,7-11,13H2,1H3
InChIKeyNWDHDRVSKMDGGK-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.08
Rot. Bonds9

About 2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine

2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine (PubChem CID 66348148) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine
PubChem CID66348148
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine
SMILESCOCCNCc1cccc(SCCC2CCCO2)c1
InChIInChI=1S/C16H25NO2S/c1-18-10-8-17-13-14-4-2-6-16(12-14)20-11-7-15-5-3-9-19-15/h2,4,6,12,15,17H,3,5,7-11,13H2,1H3
InChIKeyNWDHDRVSKMDGGK-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[3-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
CID 65158746
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
2-methoxy-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66347560
N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 116524181
N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 106931174
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylcyclopentan-1-ol
CID 66349318
N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 65165516
N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 79562442
N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163453
2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66348917
N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348142

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine (CID 66348148) is 2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine is COCCNCc1cccc(SCCC2CCCO2)c1.
What is the InChIKey of 2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine?
The InChIKey is NWDHDRVSKMDGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-18-10-8-17-13-14-4-2-6-16(12-14)20-11-7-15-5-3-9-19-15/h2,4,6,12,15,17H,3,5,7-11,13H2,1H3.
What are the key properties of 2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine?
2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine has a molecular weight of 295.45 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 66348148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).