4-[5-(2-methylpropyl)imidazol-1-yl]azepane

C13H23N3 — CID 107174388

IUPAC4-[5-(2-methylpropyl)imidazol-1-yl]azepane
SMILESCC(C)Cc1cncn1C1CCCNCC1
InChIInChI=1S/C13H23N3/c1-11(2)8-13-9-15-10-16(13)12-4-3-6-14-7-5-12/h9-12,14H,3-8H2,1-2H3
InChIKeyHSYDYKVVATVZAY-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.40
Rot. Bonds3

About 4-[5-(2-methylpropyl)imidazol-1-yl]azepane

4-[5-(2-methylpropyl)imidazol-1-yl]azepane (PubChem CID 107174388) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4-[5-(2-methylpropyl)imidazol-1-yl]azepane.

Molecular Properties

Compound Name4-[5-(2-methylpropyl)imidazol-1-yl]azepane
PubChem CID107174388
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name4-[5-(2-methylpropyl)imidazol-1-yl]azepane
SMILESCC(C)Cc1cncn1C1CCCNCC1
InChIInChI=1S/C13H23N3/c1-11(2)8-13-9-15-10-16(13)12-4-3-6-14-7-5-12/h9-12,14H,3-8H2,1-2H3
InChIKeyHSYDYKVVATVZAY-UHFFFAOYSA-N
XLogP2.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylpropyl)imidazol-1-yl]azepane?
The IUPAC name of 4-[5-(2-methylpropyl)imidazol-1-yl]azepane (CID 107174388) is 4-[5-(2-methylpropyl)imidazol-1-yl]azepane.
What is the SMILES notation for 4-[5-(2-methylpropyl)imidazol-1-yl]azepane?
The canonical SMILES for 4-[5-(2-methylpropyl)imidazol-1-yl]azepane is CC(C)Cc1cncn1C1CCCNCC1.
What is the InChIKey of 4-[5-(2-methylpropyl)imidazol-1-yl]azepane?
The InChIKey is HSYDYKVVATVZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-11(2)8-13-9-15-10-16(13)12-4-3-6-14-7-5-12/h9-12,14H,3-8H2,1-2H3.
What are the key properties of 4-[5-(2-methylpropyl)imidazol-1-yl]azepane?
4-[5-(2-methylpropyl)imidazol-1-yl]azepane has a molecular weight of 221.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylpropyl)imidazol-1-yl]azepane is sourced from PubChem (CID 107174388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).