4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol

C13H15NO2S — CID 62840100

IUPAC4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol
SMILESCC(NCc1ccc(O)c(O)c1)c1ccsc1
InChIInChI=1S/C13H15NO2S/c1-9(11-4-5-17-8-11)14-7-10-2-3-12(15)13(16)6-10/h2-6,8-9,14-16H,7H2,1H3
InChIKeyOJAOAKDZJXALHC-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.01
Rot. Bonds4

About 4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol

4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol (PubChem CID 62840100) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol
PubChem CID62840100
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol
SMILESCC(NCc1ccc(O)c(O)c1)c1ccsc1
InChIInChI=1S/C13H15NO2S/c1-9(11-4-5-17-8-11)14-7-10-2-3-12(15)13(16)6-10/h2-6,8-9,14-16H,7H2,1H3
InChIKeyOJAOAKDZJXALHC-UHFFFAOYSA-N
XLogP3.01
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.01
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-ethoxy-4-[(1-thiophen-3-ylethylamino)methyl]phenol
CID 55122352
N-[(4-iodophenyl)methyl]-1-thiophen-3-ylethanamine
CID 65479418
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81353571
1-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 53274741
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 43182676
N-[(1-methylpyrrol-3-yl)methyl]-1-thiophen-3-ylethanamine
CID 66397715
N-methyl-1-[4-[(1-thiophen-3-ylethylamino)methyl]phenyl]methanesulfonamide
CID 75382887
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol
CID 43432460
2-[4-[(1-thiophen-3-ylethylamino)methyl]phenoxy]acetamide
CID 62840445
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
CID 79253374
2-methylidene-N-(1-thiophen-3-ylethyl)butan-1-amine
CID 66046894
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine
CID 62840115

Frequently Asked Questions

What is the IUPAC name of 4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol (CID 62840100) is 4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol is CC(NCc1ccc(O)c(O)c1)c1ccsc1.
What is the InChIKey of 4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol?
The InChIKey is OJAOAKDZJXALHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-9(11-4-5-17-8-11)14-7-10-2-3-12(15)13(16)6-10/h2-6,8-9,14-16H,7H2,1H3.
What are the key properties of 4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol?
4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol has a molecular weight of 249.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 62840100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).