4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine

C14H19BrN4 — CID 103386490

IUPAC4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine
SMILESCn1cnc2c(N3CCCCCC3CBr)nccc21
InChIInChI=1S/C14H19BrN4/c1-18-10-17-13-12(18)6-7-16-14(13)19-8-4-2-3-5-11(19)9-15/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyJHPBERINIPIHSG-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.11
Rot. Bonds2

About 4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine

4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine (PubChem CID 103386490) has the molecular formula C14H19BrN4 and a molecular weight of 323.24 g/mol. Its IUPAC name is 4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine
PubChem CID103386490
Molecular FormulaC14H19BrN4
Molecular Weight323.24 g/mol
Exact Mass322.08
IUPAC Name4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine
SMILESCn1cnc2c(N3CCCCCC3CBr)nccc21
InChIInChI=1S/C14H19BrN4/c1-18-10-17-13-12(18)6-7-16-14(13)19-8-4-2-3-5-11(19)9-15/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyJHPBERINIPIHSG-UHFFFAOYSA-N
XLogP3.11
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine?
The IUPAC name of 4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine (CID 103386490) is 4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine.
What is the SMILES notation for 4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine?
The canonical SMILES for 4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine is Cn1cnc2c(N3CCCCCC3CBr)nccc21.
What is the InChIKey of 4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine?
The InChIKey is JHPBERINIPIHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4/c1-18-10-17-13-12(18)6-7-16-14(13)19-8-4-2-3-5-11(19)9-15/h6-7,10-11H,2-5,8-9H2,1H3.
What are the key properties of 4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine?
4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine has a molecular weight of 323.24 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine is sourced from PubChem (CID 103386490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).