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

C19H26ClNO6 — CID 140603503

IUPAC4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride
SMILESCOc1cc(CCNCC(O)c2ccc(O)cc2O)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)14-5-4-13(21)10-15(14)22;/h4-5,8-10,16,20-23H,6-7,11H2,1-3H3;1H
InChIKeySRNVWUYOQBSKEP-UHFFFAOYSA-N
MW399.87 g/mol
LogP2.41
Rot. Bonds9

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

4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride (PubChem CID 140603503) has the molecular formula C19H26ClNO6 and a molecular weight of 399.87 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride
PubChem CID140603503
Molecular FormulaC19H26ClNO6
Molecular Weight399.87 g/mol
Exact Mass399.14
IUPAC Name4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride
SMILESCOc1cc(CCNCC(O)c2ccc(O)cc2O)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)14-5-4-13(21)10-15(14)22;/h4-5,8-10,16,20-23H,6-7,11H2,1-3H3;1H
InChIKeySRNVWUYOQBSKEP-UHFFFAOYSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 53379898
3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol
CID 70584984
4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,3-diol
CID 146465805
N-ethyl-2-(3,4,5-trimethoxyphenyl)ethanamine
CID 14089100
1-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanol;hydrochloride
CID 21406688
2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol
CID 67934224
[2-(3,4,5-trimethoxyphenyl)ethylamino]methanethiol
CID 115228320
1-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17295818
1-(2-methoxy-5-methylphenyl)-2-(2-phenylethylamino)ethanol
CID 60897173
4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride
CID 6366653
5-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 162972119
1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721294

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride (CID 140603503) is 4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride is COc1cc(CCNCC(O)c2ccc(O)cc2O)cc(OC)c1OC.Cl.
What is the InChIKey of 4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride?
The InChIKey is SRNVWUYOQBSKEP-UHFFFAOYSA-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)14-5-4-13(21)10-15(14)22;/h4-5,8-10,16,20-23H,6-7,11H2,1-3H3;1H.
What are the key properties of 4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride?
4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-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-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 140603503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).