4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine

C13H26BrNO — CID 80676918

IUPAC4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
SMILESCC(C)CCOCCN1CCC(CBr)CC1
InChIInChI=1S/C13H26BrNO/c1-12(2)5-9-16-10-8-15-6-3-13(11-14)4-7-15/h12-13H,3-11H2,1-2H3
InChIKeyBQWGZMFTGVGVED-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.16
Rot. Bonds7

About 4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine

4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine (PubChem CID 80676918) has the molecular formula C13H26BrNO and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
PubChem CID80676918
Molecular FormulaC13H26BrNO
Molecular Weight292.26 g/mol
Exact Mass291.12
IUPAC Name4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
SMILESCC(C)CCOCCN1CCC(CBr)CC1
InChIInChI=1S/C13H26BrNO/c1-12(2)5-9-16-10-8-15-6-3-13(11-14)4-7-15/h12-13H,3-11H2,1-2H3
InChIKeyBQWGZMFTGVGVED-UHFFFAOYSA-N
XLogP3.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.16
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

1-[2-(3-methylbutoxy)ethyl]-4-(2-methylpropyl)piperidine
CID 176877129
1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]-4-(2-methylpropyl)piperidine
CID 169289973
2-methyl-N-[[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]methyl]propan-1-amine
CID 62591338
4-(bromomethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidine
CID 104567260
4-(bromomethyl)-1-(2-propan-2-yloxyethyl)piperidine
CID 80677013
1-[2-(3-methylbutoxy)ethyl]-4-(4-methylhex-2-ynyl)piperidine
CID 166118357
ethane;1-[2-(3-methylbutoxy)ethyl]piperazine
CID 176984616
3-(bromomethyl)-1-(2-butoxyethyl)pyrrolidine
CID 80691458
3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine
CID 80680216
ethene;1-methyl-4-[2-(3-methylbutoxy)ethyl]piperazine
CID 170952585
4-methyl-1-[2-(3-methylbutoxy)ethyl]piperidin-3-ol
CID 103898055
3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid
CID 63905147

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine?
The IUPAC name of 4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine (CID 80676918) is 4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine.
What is the SMILES notation for 4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine?
The canonical SMILES for 4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine is CC(C)CCOCCN1CCC(CBr)CC1.
What is the InChIKey of 4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine?
The InChIKey is BQWGZMFTGVGVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrNO/c1-12(2)5-9-16-10-8-15-6-3-13(11-14)4-7-15/h12-13H,3-11H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine?
4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine has a molecular weight of 292.26 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine is sourced from PubChem (CID 80676918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).