3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide

C9H14ClN3O — CID 106098629

IUPAC3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1cncc1CCl
InChIInChI=1S/C9H14ClN3O/c1-9(2,3-8(11)14)13-6-12-5-7(13)4-10/h5-6H,3-4H2,1-2H3,(H2,11,14)
InChIKeyOGCUSPYRGFNZBA-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.23
Rot. Bonds4

About 3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide

3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide (PubChem CID 106098629) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide
PubChem CID106098629
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1cncc1CCl
InChIInChI=1S/C9H14ClN3O/c1-9(2,3-8(11)14)13-6-12-5-7(13)4-10/h5-6H,3-4H2,1-2H3,(H2,11,14)
InChIKeyOGCUSPYRGFNZBA-UHFFFAOYSA-N
XLogP1.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide?
The IUPAC name of 3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide (CID 106098629) is 3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide.
What is the SMILES notation for 3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide?
The canonical SMILES for 3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide is CC(C)(CC(N)=O)n1cncc1CCl.
What is the InChIKey of 3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide?
The InChIKey is OGCUSPYRGFNZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-9(2,3-8(11)14)13-6-12-5-7(13)4-10/h5-6H,3-4H2,1-2H3,(H2,11,14).
What are the key properties of 3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide?
3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide has a molecular weight of 215.68 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)imidazol-1-yl]-3-methylbutanamide is sourced from PubChem (CID 106098629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).