4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol

C16H19NO2S — CID 43693190

IUPAC4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol
SMILESCSc1ccc(C(C)NCc2ccc(O)cc2O)cc1
InChIInChI=1S/C16H19NO2S/c1-11(12-4-7-15(20-2)8-5-12)17-10-13-3-6-14(18)9-16(13)19/h3-9,11,17-19H,10H2,1-2H3
InChIKeyNDYSRGRRBDUYON-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.67
Rot. Bonds5

About 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol

4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol (PubChem CID 43693190) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol
PubChem CID43693190
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol
SMILESCSc1ccc(C(C)NCc2ccc(O)cc2O)cc1
InChIInChI=1S/C16H19NO2S/c1-11(12-4-7-15(20-2)8-5-12)17-10-13-3-6-14(18)9-16(13)19/h3-9,11,17-19H,10H2,1-2H3
InChIKeyNDYSRGRRBDUYON-UHFFFAOYSA-N
XLogP3.67
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43712851
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,3-diol
CID 43205914
4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol
CID 115640024
4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol
CID 43685473
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
CID 28649171
4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43202064
(1S)-1-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 28623639
4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol
CID 114331579
2-[(1-phenylethylamino)methyl]phenol
CID 3669487
N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 63001401
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 28645228
N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 63645700

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol (CID 43693190) is 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol is CSc1ccc(C(C)NCc2ccc(O)cc2O)cc1.
What is the InChIKey of 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol?
The InChIKey is NDYSRGRRBDUYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11(12-4-7-15(20-2)8-5-12)17-10-13-3-6-14(18)9-16(13)19/h3-9,11,17-19H,10H2,1-2H3.
What are the key properties of 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol?
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol has a molecular weight of 289.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 43693190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).