2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol

C14H17NO2S — CID 81399035

IUPAC2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol
SMILESCC(N[C@@H](C)c1cccs1)c1cc(O)ccc1O
InChIInChI=1S/C14H17NO2S/c1-9(12-8-11(16)5-6-13(12)17)15-10(2)14-4-3-7-18-14/h3-10,15-17H,1-2H3/t9?,10-/m0/s1
InChIKeyFHSJLEWONJCPQX-AXDSSHIGSA-N
MW263.36 g/mol
LogP3.57
Rot. Bonds4

About 2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol

2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol (PubChem CID 81399035) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol
PubChem CID81399035
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol
SMILESCC(N[C@@H](C)c1cccs1)c1cc(O)ccc1O
InChIInChI=1S/C14H17NO2S/c1-9(12-8-11(16)5-6-13(12)17)15-10(2)14-4-3-7-18-14/h3-10,15-17H,1-2H3/t9?,10-/m0/s1
InChIKeyFHSJLEWONJCPQX-AXDSSHIGSA-N
XLogP3.57
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol
CID 43206010
3-fluoro-4-[1-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]phenol
CID 107715315
2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol
CID 81378471
2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol
CID 81363535
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-thiophen-2-ylethanamine
CID 43206081
1-(2-chlorophenyl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
CID 81398285
(1R)-1-(2-chlorophenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 81377853
3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 43727749
N-[(1R)-1-thiophen-2-ylethyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 81398630
2-[1-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]naphthalen-1-ol
CID 81389862
2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol
CID 43202515

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol (CID 81399035) is 2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol is CC(N[C@@H](C)c1cccs1)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol?
The InChIKey is FHSJLEWONJCPQX-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9(12-8-11(16)5-6-13(12)17)15-10(2)14-4-3-7-18-14/h3-10,15-17H,1-2H3/t9?,10-/m0/s1.
What are the key properties of 2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol?
2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol has a molecular weight of 263.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol is sourced from PubChem (CID 81399035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).