2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid

C8H13N3O2 — CID 117187445

IUPAC2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid
SMILESCCNCc1nc(C(=O)O)cn1C
InChIInChI=1S/C8H13N3O2/c1-3-9-4-7-10-6(8(12)13)5-11(7)2/h5,9H,3-4H2,1-2H3,(H,12,13)
InChIKeyXVDFAMLFPVVABM-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.23
Rot. Bonds4

About 2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid

2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid (PubChem CID 117187445) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid
PubChem CID117187445
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid
SMILESCCNCc1nc(C(=O)O)cn1C
InChIInChI=1S/C8H13N3O2/c1-3-9-4-7-10-6(8(12)13)5-11(7)2/h5,9H,3-4H2,1-2H3,(H,12,13)
InChIKeyXVDFAMLFPVVABM-UHFFFAOYSA-N
XLogP0.23
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid
CID 117187211
2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid
CID 117187447
N-[(4-bromo-1-methylimidazol-2-yl)methyl]ethanamine
CID 117187425
2-[(4-chlorophenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187383
2-[(2-hydroxyphenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187276
1-(1,4-dimethylimidazol-2-yl)-N-[(1,4-dimethylimidazol-2-yl)methyl]methanamine
CID 130303673
2-[(2-chlorophenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187272
1-methyl-2-[(3-methylphenoxy)methyl]imidazole-4-carboxylic acid
CID 117187325
2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid
CID 117187507
ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate
CID 117272800
1-methyl-2-pyrrolidin-1-ylimidazole-4-carboxylic acid
CID 117189298
5-(ethylaminomethyl)pyrazine-2-carboxylic acid
CID 105439294

Frequently Asked Questions

What is the IUPAC name of 2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid (CID 117187445) is 2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid is CCNCc1nc(C(=O)O)cn1C.
What is the InChIKey of 2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid?
The InChIKey is XVDFAMLFPVVABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-9-4-7-10-6(8(12)13)5-11(7)2/h5,9H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid?
2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 117187445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).