2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride

C12H20ClNO5 — CID 175234881

IUPAC2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride
SMILESCNCCOC(=O)c1ccc(OC)c(OC)c1.Cl.O
InChIInChI=1S/C12H17NO4.ClH.H2O/c1-13-6-7-17-12(14)9-4-5-10(15-2)11(8-9)16-3;;/h4-5,8,13H,6-7H2,1-3H3;1H;1H2
InChIKeyXUTIBNMCTMNUPU-UHFFFAOYSA-N
MW293.75 g/mol
LogP0.68
Rot. Bonds6

About 2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride

2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride (PubChem CID 175234881) has the molecular formula C12H20ClNO5 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride.

Molecular Properties

Compound Name2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride
PubChem CID175234881
Molecular FormulaC12H20ClNO5
Molecular Weight293.75 g/mol
Exact Mass293.10
IUPAC Name2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride
SMILESCNCCOC(=O)c1ccc(OC)c(OC)c1.Cl.O
InChIInChI=1S/C12H17NO4.ClH.H2O/c1-13-6-7-17-12(14)9-4-5-10(15-2)11(8-9)16-3;;/h4-5,8,13H,6-7H2,1-3H3;1H;1H2
InChIKeyXUTIBNMCTMNUPU-UHFFFAOYSA-N
XLogP0.68
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride
CID 2912784
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
3-fluoropropyl 3-amino-4-methoxybenzoate
CID 81113544
4-prop-2-enoxybutyl 3,4-dimethoxybenzoate
CID 174261054
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride?
The IUPAC name of 2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride (CID 175234881) is 2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride.
What is the SMILES notation for 2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride?
The canonical SMILES for 2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride is CNCCOC(=O)c1ccc(OC)c(OC)c1.Cl.O.
What is the InChIKey of 2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride?
The InChIKey is XUTIBNMCTMNUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4.ClH.H2O/c1-13-6-7-17-12(14)9-4-5-10(15-2)11(8-9)16-3;;/h4-5,8,13H,6-7H2,1-3H3;1H;1H2.
What are the key properties of 2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride?
2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride has a molecular weight of 293.75 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride is sourced from PubChem (CID 175234881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).