4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine

C15H28BrNO — CID 114192677

IUPAC4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine
SMILESCC1CN(CCCCC2CCOCC2)CCC1Br
InChIInChI=1S/C15H28BrNO/c1-13-12-17(9-5-15(13)16)8-3-2-4-14-6-10-18-11-7-14/h13-15H,2-12H2,1H3
InChIKeyASCSFIXMXHVJEO-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.69
Rot. Bonds5

About 4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine

4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine (PubChem CID 114192677) has the molecular formula C15H28BrNO and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine.

Molecular Properties

Compound Name4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine
PubChem CID114192677
Molecular FormulaC15H28BrNO
Molecular Weight318.30 g/mol
Exact Mass317.14
IUPAC Name4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine
SMILESCC1CN(CCCCC2CCOCC2)CCC1Br
InChIInChI=1S/C15H28BrNO/c1-13-12-17(9-5-15(13)16)8-3-2-4-14-6-10-18-11-7-14/h13-15H,2-12H2,1H3
InChIKeyASCSFIXMXHVJEO-UHFFFAOYSA-N
XLogP3.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.69
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-Methyl-4-(oxan-4-ylmethyl)piperidine
CID 139562453
4-[3-(5-Bromoundecan-2-yloxy)propyl]-1-methylpiperidine
CID 174499840
1-[[4-(Bromomethyl)oxan-4-yl]methyl]-3,5-dimethylpiperidine
CID 65004193
1-[[4-(Bromomethyl)oxan-4-yl]methyl]-3-ethylpiperidine
CID 65004397
1-[[4-(Bromomethyl)oxan-4-yl]methyl]-4-propylpiperidine
CID 65004511
1-[[4-(Bromomethyl)oxan-4-yl]methyl]-3-methylpiperidine
CID 65004800
2-(2-Bromoethyl)-1-(oxan-4-ylmethyl)piperidine
CID 80670591
4-(Bromomethyl)-1-(oxan-4-ylmethyl)piperidine
CID 80676137
4-Bromo-1-(oxan-4-ylmethyl)piperidine
CID 80679240
3-(Bromomethyl)-1-(oxan-4-ylmethyl)piperidine
CID 80680352
3-Bromo-1-(oxan-4-ylmethyl)piperidine
CID 80680555
3-(2-Bromoethyl)-1-(oxan-4-ylmethyl)piperidine
CID 80691327

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine?
The IUPAC name of 4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine (CID 114192677) is 4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine.
What is the SMILES notation for 4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine?
The canonical SMILES for 4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine is CC1CN(CCCCC2CCOCC2)CCC1Br.
What is the InChIKey of 4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine?
The InChIKey is ASCSFIXMXHVJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO/c1-13-12-17(9-5-15(13)16)8-3-2-4-14-6-10-18-11-7-14/h13-15H,2-12H2,1H3.
What are the key properties of 4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine?
4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine has a molecular weight of 318.30 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine is sourced from PubChem (CID 114192677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).