3-(bromomethyl)-1-pentylpiperidine

C11H22BrN — CID 80679758

IUPAC3-(bromomethyl)-1-pentylpiperidine
SMILESCCCCCN1CCCC(CBr)C1
InChIInChI=1S/C11H22BrN/c1-2-3-4-7-13-8-5-6-11(9-12)10-13/h11H,2-10H2,1H3
InChIKeyVWEOOHQKEXUVKW-UHFFFAOYSA-N
MW248.21 g/mol
LogP3.28
Rot. Bonds5

About 3-(bromomethyl)-1-pentylpiperidine

3-(bromomethyl)-1-pentylpiperidine (PubChem CID 80679758) has the molecular formula C11H22BrN and a molecular weight of 248.21 g/mol. Its IUPAC name is 3-(bromomethyl)-1-pentylpiperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-pentylpiperidine
PubChem CID80679758
Molecular FormulaC11H22BrN
Molecular Weight248.21 g/mol
Exact Mass247.09
IUPAC Name3-(bromomethyl)-1-pentylpiperidine
SMILESCCCCCN1CCCC(CBr)C1
InChIInChI=1S/C11H22BrN/c1-2-3-4-7-13-8-5-6-11(9-12)10-13/h11H,2-10H2,1H3
InChIKeyVWEOOHQKEXUVKW-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-1-pentylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-pentylpiperidine?
The IUPAC name of 3-(bromomethyl)-1-pentylpiperidine (CID 80679758) is 3-(bromomethyl)-1-pentylpiperidine.
What is the SMILES notation for 3-(bromomethyl)-1-pentylpiperidine?
The canonical SMILES for 3-(bromomethyl)-1-pentylpiperidine is CCCCCN1CCCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-pentylpiperidine?
The InChIKey is VWEOOHQKEXUVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrN/c1-2-3-4-7-13-8-5-6-11(9-12)10-13/h11H,2-10H2,1H3.
What are the key properties of 3-(bromomethyl)-1-pentylpiperidine?
3-(bromomethyl)-1-pentylpiperidine has a molecular weight of 248.21 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-pentylpiperidine is sourced from PubChem (CID 80679758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).