4-bromo-1-butyl-2-methylpiperidine

C10H20BrN — CID 119028961

IUPAC4-bromo-1-butyl-2-methylpiperidine
SMILESCCCCN1CCC(Br)CC1C
InChIInChI=1S/C10H20BrN/c1-3-4-6-12-7-5-10(11)8-9(12)2/h9-10H,3-8H2,1-2H3
InChIKeyUAOXYUBRBTUMJD-UHFFFAOYSA-N
MW234.18 g/mol
LogP3.03
Rot. Bonds3

About 4-bromo-1-butyl-2-methylpiperidine

4-bromo-1-butyl-2-methylpiperidine (PubChem CID 119028961) has the molecular formula C10H20BrN and a molecular weight of 234.18 g/mol. Its IUPAC name is 4-bromo-1-butyl-2-methylpiperidine.

Molecular Properties

Compound Name4-bromo-1-butyl-2-methylpiperidine
PubChem CID119028961
Molecular FormulaC10H20BrN
Molecular Weight234.18 g/mol
Exact Mass233.08
IUPAC Name4-bromo-1-butyl-2-methylpiperidine
SMILESCCCCN1CCC(Br)CC1C
InChIInChI=1S/C10H20BrN/c1-3-4-6-12-7-5-10(11)8-9(12)2/h9-10H,3-8H2,1-2H3
InChIKeyUAOXYUBRBTUMJD-UHFFFAOYSA-N
XLogP3.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-1-butyl-2-methylpiperidine 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 4-bromo-1-butyl-2-methylpiperidine?
The IUPAC name of 4-bromo-1-butyl-2-methylpiperidine (CID 119028961) is 4-bromo-1-butyl-2-methylpiperidine.
What is the SMILES notation for 4-bromo-1-butyl-2-methylpiperidine?
The canonical SMILES for 4-bromo-1-butyl-2-methylpiperidine is CCCCN1CCC(Br)CC1C.
What is the InChIKey of 4-bromo-1-butyl-2-methylpiperidine?
The InChIKey is UAOXYUBRBTUMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrN/c1-3-4-6-12-7-5-10(11)8-9(12)2/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-bromo-1-butyl-2-methylpiperidine?
4-bromo-1-butyl-2-methylpiperidine has a molecular weight of 234.18 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-butyl-2-methylpiperidine is sourced from PubChem (CID 119028961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).