4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol

C16H21NO2S — CID 104861996

IUPAC4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NCC(O)c1ccsc1
InChIInChI=1S/C16H21NO2S/c1-12(2-3-13-4-6-15(18)7-5-13)17-10-16(19)14-8-9-20-11-14/h4-9,11-12,16-19H,2-3,10H2,1H3
InChIKeyJUJSEDVHKVSBLA-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.10
Rot. Bonds7

About 4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol

4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol (PubChem CID 104861996) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol.

Molecular Properties

Compound Name4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol
PubChem CID104861996
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NCC(O)c1ccsc1
InChIInChI=1S/C16H21NO2S/c1-12(2-3-13-4-6-15(18)7-5-13)17-10-16(19)14-8-9-20-11-14/h4-9,11-12,16-19H,2-3,10H2,1H3
InChIKeyJUJSEDVHKVSBLA-UHFFFAOYSA-N
XLogP3.10
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrobromide
CID 173443354
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 14010333
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452
4-[3-(thiophen-3-ylmethylamino)butyl]phenol
CID 43746689
4-[3-(2-thiophen-3-ylethylamino)butyl]phenol
CID 61475292
2-[1-(4-propylphenyl)ethylamino]-1-thiophen-3-ylethanol
CID 103785297
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67859728
2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 71314324
4-[3-(2-hydroxybutylamino)butyl]phenol
CID 113492026
4-[3-[(3-ethyl-2-hydroxypentyl)amino]butyl]phenol
CID 104861989
(2S)-1-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propan-2-ol
CID 106435263

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol?
The IUPAC name of 4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol (CID 104861996) is 4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol.
What is the SMILES notation for 4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol?
The canonical SMILES for 4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol is CC(CCc1ccc(O)cc1)NCC(O)c1ccsc1.
What is the InChIKey of 4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol?
The InChIKey is JUJSEDVHKVSBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-12(2-3-13-4-6-15(18)7-5-13)17-10-16(19)14-8-9-20-11-14/h4-9,11-12,16-19H,2-3,10H2,1H3.
What are the key properties of 4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol?
4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol has a molecular weight of 291.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol is sourced from PubChem (CID 104861996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).