3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine

C12H24BrNO — CID 106457919

IUPAC3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine
SMILESCC(C)COCCN1CCC(C)C(Br)C1
InChIInChI=1S/C12H24BrNO/c1-10(2)9-15-7-6-14-5-4-11(3)12(13)8-14/h10-12H,4-9H2,1-3H3
InChIKeyXOYCGCXRHFUBFB-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.76
Rot. Bonds5

About 3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine

3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine (PubChem CID 106457919) has the molecular formula C12H24BrNO and a molecular weight of 278.23 g/mol. Its IUPAC name is 3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine.

Molecular Properties

Compound Name3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine
PubChem CID106457919
Molecular FormulaC12H24BrNO
Molecular Weight278.23 g/mol
Exact Mass277.10
IUPAC Name3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine
SMILESCC(C)COCCN1CCC(C)C(Br)C1
InChIInChI=1S/C12H24BrNO/c1-10(2)9-15-7-6-14-5-4-11(3)12(13)8-14/h10-12H,4-9H2,1-3H3
InChIKeyXOYCGCXRHFUBFB-UHFFFAOYSA-N
XLogP2.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.76
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

4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidin-3-amine
CID 106455019
4-bromo-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106457766
4-chloro-3-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106457882
4-(1-bromoethyl)-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106838360
3-bromo-1-(3-fluoropropyl)-4-methylpiperidine
CID 102960408
4-(2-bromoethoxy)-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106457800
2-(bromomethyl)-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyrrolidine
CID 106457903
4-methyl-1-[2-(3-methylbutoxy)ethyl]piperidin-3-ol
CID 103898055
1-[1-[2-(2-methylpropoxy)ethyl]pyrrolidin-3-yl]piperidin-4-amine
CID 106455092
4-bromo-3-methyl-1-(2-propoxyethyl)piperidine
CID 106457883
(3S)-3-(methoxymethyl)-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 100627852
1-(2-bromoethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine
CID 106457754

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine?
The IUPAC name of 3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine (CID 106457919) is 3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine.
What is the SMILES notation for 3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine?
The canonical SMILES for 3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine is CC(C)COCCN1CCC(C)C(Br)C1.
What is the InChIKey of 3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine?
The InChIKey is XOYCGCXRHFUBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO/c1-10(2)9-15-7-6-14-5-4-11(3)12(13)8-14/h10-12H,4-9H2,1-3H3.
What are the key properties of 3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine?
3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine has a molecular weight of 278.23 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine is sourced from PubChem (CID 106457919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).