2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine

C12H21N3 — CID 79338790

IUPAC2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine
SMILESCCn1cncc1C=C(CNC)C(C)C
InChIInChI=1S/C12H21N3/c1-5-15-9-14-8-12(15)6-11(7-13-4)10(2)3/h6,8-10,13H,5,7H2,1-4H3
InChIKeyOWYDBOXYZNLHQB-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.16
Rot. Bonds5

About 2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine

2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine (PubChem CID 79338790) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine
PubChem CID79338790
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine
SMILESCCn1cncc1C=C(CNC)C(C)C
InChIInChI=1S/C12H21N3/c1-5-15-9-14-8-12(15)6-11(7-13-4)10(2)3/h6,8-10,13H,5,7H2,1-4H3
InChIKeyOWYDBOXYZNLHQB-UHFFFAOYSA-N
XLogP2.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine?
The IUPAC name of 2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine (CID 79338790) is 2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine?
The canonical SMILES for 2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine is CCn1cncc1C=C(CNC)C(C)C.
What is the InChIKey of 2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine?
The InChIKey is OWYDBOXYZNLHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-5-15-9-14-8-12(15)6-11(7-13-4)10(2)3/h6,8-10,13H,5,7H2,1-4H3.
What are the key properties of 2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine?
2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylimidazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 79338790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).