3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol

C16H27NO2S — CID 66127935

IUPAC3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
SMILESCCCNC(C)c1ccc(OC)c(CSCCCO)c1
InChIInChI=1S/C16H27NO2S/c1-4-8-17-13(2)14-6-7-16(19-3)15(11-14)12-20-10-5-9-18/h6-7,11,13,17-18H,4-5,8-10,12H2,1-3H3
InChIKeyZNMPBVNNNAJSDE-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.37
Rot. Bonds10

About 3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol

3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol (PubChem CID 66127935) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
PubChem CID66127935
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
SMILESCCCNC(C)c1ccc(OC)c(CSCCCO)c1
InChIInChI=1S/C16H27NO2S/c1-4-8-17-13(2)14-6-7-16(19-3)15(11-14)12-20-10-5-9-18/h6-7,11,13,17-18H,4-5,8-10,12H2,1-3H3
InChIKeyZNMPBVNNNAJSDE-UHFFFAOYSA-N
XLogP3.37
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.37
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

2-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]ethanol
CID 64612522
N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
CID 107763041
3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
CID 66126439
N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764159
N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
CID 64656173
5-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylamino]-2-methylpentan-1-ol
CID 103905531
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propan-1-amine
CID 43279483
N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
CID 64652983
3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol
CID 113261259
1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 66114297
N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612117

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol?
The IUPAC name of 3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol (CID 66127935) is 3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol is CCCNC(C)c1ccc(OC)c(CSCCCO)c1.
What is the InChIKey of 3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol?
The InChIKey is ZNMPBVNNNAJSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-4-8-17-13(2)14-6-7-16(19-3)15(11-14)12-20-10-5-9-18/h6-7,11,13,17-18H,4-5,8-10,12H2,1-3H3.
What are the key properties of 3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol?
3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol has a molecular weight of 297.46 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol is sourced from PubChem (CID 66127935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).