2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine

C12H19N3 — CID 62226185

IUPAC2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1c(C)nc(C(C)CCC)c1N
InChIInChI=1S/C12H19N3/c1-5-7-9(3)11-12(13)15(8-6-2)10(4)14-11/h2,9H,5,7-8,13H2,1,3-4H3
InChIKeyOXCOMBBWRFDGIV-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.31
Rot. Bonds4

About 2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine

2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine (PubChem CID 62226185) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine.

Molecular Properties

Compound Name2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine
PubChem CID62226185
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1c(C)nc(C(C)CCC)c1N
InChIInChI=1S/C12H19N3/c1-5-7-9(3)11-12(13)15(8-6-2)10(4)14-11/h2,9H,5,7-8,13H2,1,3-4H3
InChIKeyOXCOMBBWRFDGIV-UHFFFAOYSA-N
XLogP2.31
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine?
The IUPAC name of 2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine (CID 62226185) is 2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine.
What is the SMILES notation for 2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine?
The canonical SMILES for 2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine is C#CCn1c(C)nc(C(C)CCC)c1N.
What is the InChIKey of 2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine?
The InChIKey is OXCOMBBWRFDGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-5-7-9(3)11-12(13)15(8-6-2)10(4)14-11/h2,9H,5,7-8,13H2,1,3-4H3.
What are the key properties of 2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine?
2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine has a molecular weight of 205.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-pentan-2-yl-3-prop-2-ynylimidazol-4-amine is sourced from PubChem (CID 62226185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).