4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride

C18H24ClNO3 — CID 67719171

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

About 4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride

4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride (PubChem CID 67719171) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
PubChem CID67719171
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
SMILESCC(CCc1ccc(O)cc1)NC(CO)c1ccc(O)cc1.Cl
InChIInChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(21)9-5-14)19-18(12-20)15-6-10-17(22)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H
InChIKeyFWAVIYKJXWNQNG-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-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol
CID 69267913
4-[3-(1-aminopropan-2-ylamino)butyl]phenol
CID 103388958
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 14010333
4-[2-(4-phenylbutan-2-ylamino)propyl]phenol
CID 79692143
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815
4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol
CID 39817717
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrobromide
CID 173443354
4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]butyl]phenol
CID 119165275
2-[4-(4-methylphenyl)butan-2-ylamino]propan-1-ol
CID 115724716
4-[3-(1-pyrrolidin-1-ylpropan-2-ylamino)butyl]phenol
CID 61471809
4-[3-(3-methylbutylamino)butyl]phenol
CID 43193057
2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol
CID 97323021

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride?
The IUPAC name of 4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride (CID 67719171) is 4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride.
What is the SMILES notation for 4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride?
The canonical SMILES for 4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride is CC(CCc1ccc(O)cc1)NC(CO)c1ccc(O)cc1.Cl.
What is the InChIKey of 4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride?
The InChIKey is FWAVIYKJXWNQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(21)9-5-14)19-18(12-20)15-6-10-17(22)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H.
What are the key properties of 4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride?
4-[3-[[2-hydroxy-1-(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-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride is sourced from PubChem (CID 67719171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).