2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid

C9H15N3O4 — CID 68903765

IUPAC2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid
SMILESCCn1cnc(CCN)c1.O=C(O)C(=O)O
InChIInChI=1S/C7H13N3.C2H2O4/c1-2-10-5-7(3-4-8)9-6-10;3-1(4)2(5)6/h5-6H,2-4,8H2,1H3;(H,3,4)(H,5,6)
InChIKeyPZITXWSOICHMLX-UHFFFAOYSA-N
MW229.24 g/mol
LogP-0.44
Rot. Bonds3

About 2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid

2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid (PubChem CID 68903765) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid
PubChem CID68903765
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid
SMILESCCn1cnc(CCN)c1.O=C(O)C(=O)O
InChIInChI=1S/C7H13N3.C2H2O4/c1-2-10-5-7(3-4-8)9-6-10;3-1(4)2(5)6/h5-6H,2-4,8H2,1H3;(H,3,4)(H,5,6)
InChIKeyPZITXWSOICHMLX-UHFFFAOYSA-N
XLogP-0.44
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid?
The IUPAC name of 2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid (CID 68903765) is 2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid.
What is the SMILES notation for 2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid?
The canonical SMILES for 2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid is CCn1cnc(CCN)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid?
The InChIKey is PZITXWSOICHMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3.C2H2O4/c1-2-10-5-7(3-4-8)9-6-10;3-1(4)2(5)6/h5-6H,2-4,8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid?
2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid has a molecular weight of 229.24 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylimidazol-4-yl)ethanamine;oxalic acid is sourced from PubChem (CID 68903765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).