4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol

C15H19NO2S — CID 43432460

IUPAC4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol
SMILESCc1cc(C(C)NCc2ccc(O)c(O)c2)c(C)s1
InChIInChI=1S/C15H19NO2S/c1-9-6-13(11(3)19-9)10(2)16-8-12-4-5-14(17)15(18)7-12/h4-7,10,16-18H,8H2,1-3H3
InChIKeyMFOKWTGQQQUTQH-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.63
Rot. Bonds4

About 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol

4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol (PubChem CID 43432460) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol
PubChem CID43432460
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol
SMILESCc1cc(C(C)NCc2ccc(O)c(O)c2)c(C)s1
InChIInChI=1S/C15H19NO2S/c1-9-6-13(11(3)19-9)10(2)16-8-12-4-5-14(17)15(18)7-12/h4-7,10,16-18H,8H2,1-3H3
InChIKeyMFOKWTGQQQUTQH-UHFFFAOYSA-N
XLogP3.63
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol
CID 63324725
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
CID 62217801
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol
CID 43737388
N-[(3,5-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 60790289
4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 43181373
4-[[1-(2-fluorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 60664100
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
CID 79253374
N-[(2,6-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43432404
1-(2,5-dimethylthiophen-3-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66415731
4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol
CID 62840100
N-[(2,6-difluorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43737410
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81353571

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol (CID 43432460) is 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol is Cc1cc(C(C)NCc2ccc(O)c(O)c2)c(C)s1.
What is the InChIKey of 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol?
The InChIKey is MFOKWTGQQQUTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-9-6-13(11(3)19-9)10(2)16-8-12-4-5-14(17)15(18)7-12/h4-7,10,16-18H,8H2,1-3H3.
What are the key properties of 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol?
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol has a molecular weight of 277.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 43432460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).