3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol

C14H23NO5 — CID 70584984

IUPAC3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol
SMILESCOc1cc(CCNCC(O)CO)cc(OC)c1OC
InChIInChI=1S/C14H23NO5/c1-18-12-6-10(4-5-15-8-11(17)9-16)7-13(19-2)14(12)20-3/h6-7,11,15-17H,4-5,8-9H2,1-3H3
InChIKeyLTHSIHXFBIOADL-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.20
Rot. Bonds9

About 3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol

3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol (PubChem CID 70584984) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol
PubChem CID70584984
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol
SMILESCOc1cc(CCNCC(O)CO)cc(OC)c1OC
InChIInChI=1S/C14H23NO5/c1-18-12-6-10(4-5-15-8-11(17)9-16)7-13(19-2)14(12)20-3/h6-7,11,15-17H,4-5,8-9H2,1-3H3
InChIKeyLTHSIHXFBIOADL-UHFFFAOYSA-N
XLogP0.20
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]propane-1,2-diol
CID 115122359
3-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]propane-1,2-diol
CID 115122296
N-ethyl-2-(3,4,5-trimethoxyphenyl)ethanamine
CID 14089100
[2-(3,4,5-trimethoxyphenyl)ethylamino]methanethiol
CID 115228320
4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 53379898
4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride
CID 140603503
1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721294
3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol
CID 115122267
3-[(4-methoxy-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122151
(2S)-3-(2-thiophen-3-ylethylamino)propane-1,2-diol
CID 61474151
1-amino-3-(3,4,5-trimethoxyphenyl)propan-2-ol
CID 112508543
2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol?
The IUPAC name of 3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol (CID 70584984) is 3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol.
What is the SMILES notation for 3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol?
The canonical SMILES for 3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol is COc1cc(CCNCC(O)CO)cc(OC)c1OC.
What is the InChIKey of 3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol?
The InChIKey is LTHSIHXFBIOADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-18-12-6-10(4-5-15-8-11(17)9-16)7-13(19-2)14(12)20-3/h6-7,11,15-17H,4-5,8-9H2,1-3H3.
What are the key properties of 3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol?
3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol has a molecular weight of 285.34 g/mol, XLogP of 0.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol is sourced from PubChem (CID 70584984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).