2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate

C12H17NO3 — CID 39245629

IUPAC2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate
SMILESCC[NH+](CC(=O)[O-])Cc1ccccc1OC
InChIInChI=1S/C12H17NO3/c1-3-13(9-12(14)15)8-10-6-4-5-7-11(10)16-2/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyGMWGONOVOGWZTA-UHFFFAOYSA-N
MW223.27 g/mol
LogP-1.15
Rot. Bonds6

About 2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate

2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate (PubChem CID 39245629) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate
PubChem CID39245629
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate
SMILESCC[NH+](CC(=O)[O-])Cc1ccccc1OC
InChIInChI=1S/C12H17NO3/c1-3-13(9-12(14)15)8-10-6-4-5-7-11(10)16-2/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyGMWGONOVOGWZTA-UHFFFAOYSA-N
XLogP-1.15
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 3-(2-methoxyphenyl)propanoate
CID 141006192
[2-(cyclopropylamino)-2-oxoethyl]-[(2-methoxyphenyl)methyl]-methylazanium
CID 8909591
2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419
diethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 7447498
2-(2-methoxyphenyl)ethanethioic S-acid
CID 122420844
3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate
CID 42202840
N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 60630949
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
N-ethyl-2-(2-methoxyphenyl)acetamide
CID 3376729
(2-(111C)methoxyphenyl)methanol
CID 59897789
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]azanium
CID 8792421
2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate
CID 39376328

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate?
The IUPAC name of 2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate (CID 39245629) is 2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate.
What is the SMILES notation for 2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate?
The canonical SMILES for 2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate is CC[NH+](CC(=O)[O-])Cc1ccccc1OC.
What is the InChIKey of 2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate?
The InChIKey is GMWGONOVOGWZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-13(9-12(14)15)8-10-6-4-5-7-11(10)16-2/h4-7H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate?
2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate has a molecular weight of 223.27 g/mol, XLogP of -1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(2-methoxyphenyl)methyl]azaniumyl]acetate is sourced from PubChem (CID 39245629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).