3-bromo-1-butylpiperidine

C9H18BrN — CID 14569986

IUPAC3-bromo-1-butylpiperidine
SMILESCCCCN1CCCC(Br)C1
InChIInChI=1S/C9H18BrN/c1-2-3-6-11-7-4-5-9(10)8-11/h9H,2-8H2,1H3
InChIKeySJJJXRRWXJSCAZ-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.65
Rot. Bonds3

About 3-bromo-1-butylpiperidine

3-bromo-1-butylpiperidine (PubChem CID 14569986) has the molecular formula C9H18BrN and a molecular weight of 220.15 g/mol. Its IUPAC name is 3-bromo-1-butylpiperidine.

Molecular Properties

Compound Name3-bromo-1-butylpiperidine
PubChem CID14569986
Molecular FormulaC9H18BrN
Molecular Weight220.15 g/mol
Exact Mass219.06
IUPAC Name3-bromo-1-butylpiperidine
SMILESCCCCN1CCCC(Br)C1
InChIInChI=1S/C9H18BrN/c1-2-3-6-11-7-4-5-9(10)8-11/h9H,2-8H2,1H3
InChIKeySJJJXRRWXJSCAZ-UHFFFAOYSA-N
XLogP2.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-butylpyrrolidine
CID 80676410
1-butyl-3-methylpiperidine;ethane
CID 143349503
1-butyl-N-methylpiperidin-3-amine
CID 62534430
3-bromo-1-(2-cyclopentylethyl)piperidine
CID 130479214
3-bromo-1-(2-methylpentyl)piperidine
CID 80679524
3-(bromomethyl)-1-pentylpiperidine
CID 80679758
3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine
CID 80680216
3-bromo-1-(2-ethylbutyl)piperidine
CID 82923780
3-(2-bromoethyl)-1-pentylpiperidine
CID 80690908
3-ethyl-1-heptylpiperidine
CID 171569576
1-butylazetidine;ethane
CID 143628082
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-butylpiperidine?
The IUPAC name of 3-bromo-1-butylpiperidine (CID 14569986) is 3-bromo-1-butylpiperidine.
What is the SMILES notation for 3-bromo-1-butylpiperidine?
The canonical SMILES for 3-bromo-1-butylpiperidine is CCCCN1CCCC(Br)C1.
What is the InChIKey of 3-bromo-1-butylpiperidine?
The InChIKey is SJJJXRRWXJSCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrN/c1-2-3-6-11-7-4-5-9(10)8-11/h9H,2-8H2,1H3.
What are the key properties of 3-bromo-1-butylpiperidine?
3-bromo-1-butylpiperidine has a molecular weight of 220.15 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-butylpiperidine is sourced from PubChem (CID 14569986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).