5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol

C14H23NO2S — CID 115660415

IUPAC5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol
SMILESCCSCCC(C)NCc1ccc(OC)c(O)c1
InChIInChI=1S/C14H23NO2S/c1-4-18-8-7-11(2)15-10-12-5-6-14(17-3)13(16)9-12/h5-6,9,11,15-16H,4,7-8,10H2,1-3H3
InChIKeyHZDCJPYBRTUEKI-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.02
Rot. Bonds8

About 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol

5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol (PubChem CID 115660415) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol
PubChem CID115660415
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol
SMILESCCSCCC(C)NCc1ccc(OC)c(O)c1
InChIInChI=1S/C14H23NO2S/c1-4-18-8-7-11(2)15-10-12-5-6-14(17-3)13(16)9-12/h5-6,9,11,15-16H,4,7-8,10H2,1-3H3
InChIKeyHZDCJPYBRTUEKI-UHFFFAOYSA-N
XLogP3.02
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.02
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

4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine
CID 115660533
2-methoxy-5-[[1-(2-methoxyphenyl)ethylamino]methyl]phenol
CID 43180902
5-[[1-(furan-2-yl)propan-2-ylamino]methyl]-2-methoxyphenol
CID 43432891
5-[[(1-ethoxy-3-methylbutan-2-yl)amino]methyl]-2-methoxyphenol
CID 103271015
methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate
CID 43723581
5-[[1-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenol
CID 43180801
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine
CID 115660394
2-methoxy-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349097
2-methoxy-5-[[1-(4-methoxyphenyl)ethylamino]methyl]phenol
CID 62048765
4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 115660473
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide
CID 115660454
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 51675565

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol?
The IUPAC name of 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol (CID 115660415) is 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol?
The canonical SMILES for 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol is CCSCCC(C)NCc1ccc(OC)c(O)c1.
What is the InChIKey of 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol?
The InChIKey is HZDCJPYBRTUEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-4-18-8-7-11(2)15-10-12-5-6-14(17-3)13(16)9-12/h5-6,9,11,15-16H,4,7-8,10H2,1-3H3.
What are the key properties of 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol?
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol has a molecular weight of 269.41 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol is sourced from PubChem (CID 115660415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).