4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride

C19H26ClNO6 — CID 53379898

IUPAC4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCOc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C19H25NO6.ClH/c1-24-17-8-12(9-18(25-2)19(17)26-3)6-7-20-11-16(23)13-4-5-14(21)15(22)10-13;/h4-5,8-10,16,20-23H,6-7,11H2,1-3H3;1H/t16-;/m0./s1
InChIKeyZPZGJKJXBMVKRH-NTISSMGPSA-N
MW399.87 g/mol
LogP2.41
Rot. Bonds9

About 4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride

4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride (PubChem CID 53379898) has the molecular formula C19H26ClNO6 and a molecular weight of 399.87 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride
PubChem CID53379898
Molecular FormulaC19H26ClNO6
Molecular Weight399.87 g/mol
Exact Mass399.14
IUPAC Name4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCOc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C19H25NO6.ClH/c1-24-17-8-12(9-18(25-2)19(17)26-3)6-7-20-11-16(23)13-4-5-14(21)15(22)10-13;/h4-5,8-10,16,20-23H,6-7,11H2,1-3H3;1H/t16-;/m0./s1
InChIKeyZPZGJKJXBMVKRH-NTISSMGPSA-N
XLogP2.41
TPSA100.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride
CID 140603503
5-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 162972119
4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
CID 127046951
4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol
CID 54547683
3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol
CID 70584984
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol
CID 77253546
4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924
1-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17295818
4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol
CID 129396234
4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59119423
N-ethyl-2-(3,4,5-trimethoxyphenyl)ethanamine
CID 14089100
[2-(3,4,5-trimethoxyphenyl)ethylamino]methanethiol
CID 115228320

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride (CID 53379898) is 4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride is COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)cc(OC)c1OC.Cl.
What is the InChIKey of 4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is ZPZGJKJXBMVKRH-NTISSMGPSA-N. The full InChI is InChI=1S/C19H25NO6.ClH/c1-24-17-8-12(9-18(25-2)19(17)26-3)6-7-20-11-16(23)13-4-5-14(21)15(22)10-13;/h4-5,8-10,16,20-23H,6-7,11H2,1-3H3;1H/t16-;/m0./s1.
What are the key properties of 4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride?
4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride has a molecular weight of 399.87 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 53379898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).