3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol

C14H23NO2S — CID 113261259

IUPAC3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol
SMILESCOc1ccccc1C(C)NCCSCCCO
InChIInChI=1S/C14H23NO2S/c1-12(15-8-11-18-10-5-9-16)13-6-3-4-7-14(13)17-2/h3-4,6-7,12,15-16H,5,8-11H2,1-2H3
InChIKeyWHTXQMUTIVZNJY-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.46
Rot. Bonds9

About 3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol

3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol (PubChem CID 113261259) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol
PubChem CID113261259
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol
SMILESCOc1ccccc1C(C)NCCSCCCO
InChIInChI=1S/C14H23NO2S/c1-12(15-8-11-18-10-5-9-16)13-6-3-4-7-14(13)17-2/h3-4,6-7,12,15-16H,5,8-11H2,1-2H3
InChIKeyWHTXQMUTIVZNJY-UHFFFAOYSA-N
XLogP2.46
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[1-(2,3-dichlorophenyl)ethylamino]ethylsulfanyl]propan-1-ol
CID 103781904
2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol
CID 104582333
4-[1-[2-(difluoromethoxy)phenyl]ethylamino]butan-1-ol
CID 106840787
N'-[1-(2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 60887758
5-[1-(2-ethoxyphenyl)ethylamino]pentan-1-ol
CID 113350527
methyl 4-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butanoate
CID 81388086
4-[1-(2-methoxyphenyl)ethylamino]-3-methylbutan-1-ol
CID 66092261
4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
CID 81387219
(2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine
CID 97107440
4,4,4-trifluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]butan-1-amine
CID 115513840
4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine
CID 113326391
N-[2-[1-(2-methoxyphenyl)ethylamino]ethyl]-2-methylpropanamide
CID 43202951

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol (CID 113261259) is 3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol is COc1ccccc1C(C)NCCSCCCO.
What is the InChIKey of 3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is WHTXQMUTIVZNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-12(15-8-11-18-10-5-9-16)13-6-3-4-7-14(13)17-2/h3-4,6-7,12,15-16H,5,8-11H2,1-2H3.
What are the key properties of 3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol?
3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 269.41 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 113261259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).