4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride

C18H24ClNO3 — CID 14010333

IUPAC4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
SMILESCC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl
InChIInChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H
InChIKeyJHGSLSLUFMZUMK-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.16
Rot. Bonds7

About 4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride

4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride (PubChem CID 14010333) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
PubChem CID14010333
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
SMILESCC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl
InChIInChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H
InChIKeyJHGSLSLUFMZUMK-UHFFFAOYSA-N
XLogP3.16
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.16
H-Bond Donors ≤ 54
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-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452
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-hydroxy-2-thiophen-3-ylethyl)amino]butyl]phenol
CID 104861996
4-[3-[(3-ethyl-2-hydroxypentyl)amino]butyl]phenol
CID 104861989
4-[3-(2-hydroxybutylamino)butyl]phenol
CID 113492026
methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate
CID 70592210
4-[3-(2-methylpentylamino)butyl]phenol
CID 43746652
4-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]phenol
CID 76959355
(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride
CID 70469832

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride?
The IUPAC name of 4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride (CID 14010333) is 4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride.
What is the SMILES notation for 4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride?
The canonical SMILES for 4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride is CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl.
What is the InChIKey of 4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride?
The InChIKey is JHGSLSLUFMZUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H.
What are the key properties of 4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride?
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride has a molecular weight of 337.85 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride is sourced from PubChem (CID 14010333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).