3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine

C12H24BrNO — CID 80680216

IUPAC3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine
SMILESCC(C)CCOCCN1CCCC(Br)C1
InChIInChI=1S/C12H24BrNO/c1-11(2)5-8-15-9-7-14-6-3-4-12(13)10-14/h11-12H,3-10H2,1-2H3
InChIKeyLDCBIVKZEPGEMP-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.91
Rot. Bonds6

About 3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine

3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine (PubChem CID 80680216) has the molecular formula C12H24BrNO and a molecular weight of 278.23 g/mol. Its IUPAC name is 3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine.

Molecular Properties

Compound Name3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine
PubChem CID80680216
Molecular FormulaC12H24BrNO
Molecular Weight278.23 g/mol
Exact Mass277.10
IUPAC Name3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine
SMILESCC(C)CCOCCN1CCCC(Br)C1
InChIInChI=1S/C12H24BrNO/c1-11(2)5-8-15-9-7-14-6-3-4-12(13)10-14/h11-12H,3-10H2,1-2H3
InChIKeyLDCBIVKZEPGEMP-UHFFFAOYSA-N
XLogP2.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[2-(3-methylbutoxy)ethyl]piperidine
CID 63386728
2-[1-[2-(3-methylbutoxy)ethyl]piperidin-3-yl]ethanol
CID 62358329
N-ethyl-1-[1-[2-(3-methylbutoxy)ethyl]piperidin-3-yl]ethanamine
CID 63854629
2-[1-[2-(3-methylbutoxy)ethyl]piperidin-3-yl]acetic acid
CID 62691306
4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
CID 80676918
3-bromo-1-butylpiperidine
CID 14569986
3-bromo-1-(3-methylbutyl)pyrrolidine
CID 80676511
3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
CID 64872103
1-[2-(3-methylbutoxy)ethyl]-4-(2-methylpropyl)piperidine
CID 176877129
4-methyl-1-[2-(3-methylbutoxy)ethyl]piperidin-3-ol
CID 103898055
3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 80676052
1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]-4-(2-methylpropyl)piperidine
CID 169289973

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine?
The IUPAC name of 3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine (CID 80680216) is 3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine.
What is the SMILES notation for 3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine?
The canonical SMILES for 3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine is CC(C)CCOCCN1CCCC(Br)C1.
What is the InChIKey of 3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine?
The InChIKey is LDCBIVKZEPGEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO/c1-11(2)5-8-15-9-7-14-6-3-4-12(13)10-14/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine?
3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine has a molecular weight of 278.23 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine is sourced from PubChem (CID 80680216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).