4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol

C18H23NO4 — CID 54547683

IUPAC4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol
SMILESCOc1ccc(CCCNC[C@@H](O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H23NO4/c1-23-15-7-4-13(5-8-15)3-2-10-19-12-18(22)14-6-9-16(20)17(21)11-14/h4-9,11,18-22H,2-3,10,12H2,1H3/t18-/m1/s1
InChIKeyZHRTVWBZIQGWBG-GOSISDBHSA-N
MW317.39 g/mol
LogP2.36
Rot. Bonds8

About 4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol

4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol (PubChem CID 54547683) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol
PubChem CID54547683
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol
SMILESCOc1ccc(CCCNC[C@@H](O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H23NO4/c1-23-15-7-4-13(5-8-15)3-2-10-19-12-18(22)14-6-9-16(20)17(21)11-14/h4-9,11,18-22H,2-3,10,12H2,1H3/t18-/m1/s1
InChIKeyZHRTVWBZIQGWBG-GOSISDBHSA-N
XLogP2.36
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid
CID 70049646
4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924
4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
CID 127046951
methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933221
methyl 4-[3-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933215
4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 53379898
4-[2-(6-aminohexylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 67587574
4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile
CID 19069896
1-(4-methoxyphenyl)-2-(2-pyridin-4-ylethylamino)ethanol
CID 60909806
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol
CID 60760535
5-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 162972119

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol (CID 54547683) is 4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol is COc1ccc(CCCNC[C@@H](O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol?
The InChIKey is ZHRTVWBZIQGWBG-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23NO4/c1-23-15-7-4-13(5-8-15)3-2-10-19-12-18(22)14-6-9-16(20)17(21)11-14/h4-9,11,18-22H,2-3,10,12H2,1H3/t18-/m1/s1.
What are the key properties of 4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol?
4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol has a molecular weight of 317.39 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 54547683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).