4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol

C18H23NO5 — CID 129396234

IUPAC4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol
SMILESCN[C@@H](Cc1cc(OC)c(OC)c(OC)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H23NO5/c1-19-13(12-5-6-14(20)15(21)10-12)7-11-8-16(22-2)18(24-4)17(9-11)23-3/h5-6,8-10,13,19-21H,7H2,1-4H3/t13-/m0/s1
InChIKeyVCAIQJBZGWLUNG-ZDUSSCGKSA-N
MW333.38 g/mol
LogP2.63
Rot. Bonds7

About 4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol

4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol (PubChem CID 129396234) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol
PubChem CID129396234
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol
SMILESCN[C@@H](Cc1cc(OC)c(OC)c(OC)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H23NO5/c1-19-13(12-5-6-14(20)15(21)10-12)7-11-8-16(22-2)18(24-4)17(9-11)23-3/h5-6,8-10,13,19-21H,7H2,1-4H3/t13-/m0/s1
InChIKeyVCAIQJBZGWLUNG-ZDUSSCGKSA-N
XLogP2.63
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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
2-methoxy-5-[1-(methylamino)propyl]phenol
CID 83830986
2-(furan-3-yl)-N-methyl-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 105030112
2-(3,4-dimethoxyphenyl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 3070941
2-(3,5-difluorophenyl)-1-(3-methoxy-4-methylphenyl)-N-methylethanamine
CID 105412582
1-(4-methoxy-3-methylphenyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 43487404
1-(3-bromo-4-methoxyphenyl)-2-(4-bromophenyl)-N-methylethanamine
CID 43479969
1-(4-fluoro-3-methoxyphenyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 81288682
1-(3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 62602257
1-(3-bromo-4-methoxyphenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 43479903
2-(3,4-dimethoxyphenyl)-N-methyl-1-(3-methylphenyl)ethanamine
CID 60864252
2-(4-bromophenyl)-1-(4-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 81284038

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol (CID 129396234) is 4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol is CN[C@@H](Cc1cc(OC)c(OC)c(OC)c1)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol?
The InChIKey is VCAIQJBZGWLUNG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23NO5/c1-19-13(12-5-6-14(20)15(21)10-12)7-11-8-16(22-2)18(24-4)17(9-11)23-3/h5-6,8-10,13,19-21H,7H2,1-4H3/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol?
4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol has a molecular weight of 333.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(methylamino)-2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 129396234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).