ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate

C8H13N3O2 — CID 117272800

IUPACethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)c(CN)n1
InChIInChI=1S/C8H13N3O2/c1-3-13-8(12)6-5-11(2)7(4-9)10-6/h5H,3-4,9H2,1-2H3
InChIKeyAKFKZEHDSOQFCR-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.06
Rot. Bonds3

About ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate

ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate (PubChem CID 117272800) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate
PubChem CID117272800
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)c(CN)n1
InChIInChI=1S/C8H13N3O2/c1-3-13-8(12)6-5-11(2)7(4-9)10-6/h5H,3-4,9H2,1-2H3
InChIKeyAKFKZEHDSOQFCR-UHFFFAOYSA-N
XLogP0.06
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate (CID 117272800) is ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate is CCOC(=O)c1cn(C)c(CN)n1.
What is the InChIKey of ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate?
The InChIKey is AKFKZEHDSOQFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-13-8(12)6-5-11(2)7(4-9)10-6/h5H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate?
ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate is sourced from PubChem (CID 117272800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).