4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine

C15H21BrN2 — CID 117494042

IUPAC4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine
SMILESCN1CC(c2ccc(C3CCNCC3)cc2Br)C1
InChIInChI=1S/C15H21BrN2/c1-18-9-13(10-18)14-3-2-12(8-15(14)16)11-4-6-17-7-5-11/h2-3,8,11,13,17H,4-7,9-10H2,1H3
InChIKeyMVSOAEGOBOCJJA-UHFFFAOYSA-N
MW309.25 g/mol
LogP2.95
Rot. Bonds2

About 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine

4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine (PubChem CID 117494042) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine.

Molecular Properties

Compound Name4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine
PubChem CID117494042
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine
SMILESCN1CC(c2ccc(C3CCNCC3)cc2Br)C1
InChIInChI=1S/C15H21BrN2/c1-18-9-13(10-18)14-3-2-12(8-15(14)16)11-4-6-17-7-5-11/h2-3,8,11,13,17H,4-7,9-10H2,1H3
InChIKeyMVSOAEGOBOCJJA-UHFFFAOYSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(4-bromophenyl)piperidine;hydrochloride
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4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine
CID 117478707
4-[3-(4,4-dimethylcyclohexyl)phenyl]piperidine
CID 117431735
2-bromo-6-methyl-4-piperidin-4-ylphenol
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CID 59627486
2-bromo-4-pyrrolidin-3-ylphenol
CID 82622109

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine?
The IUPAC name of 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine (CID 117494042) is 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine.
What is the SMILES notation for 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine?
The canonical SMILES for 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine is CN1CC(c2ccc(C3CCNCC3)cc2Br)C1.
What is the InChIKey of 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine?
The InChIKey is MVSOAEGOBOCJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-18-9-13(10-18)14-3-2-12(8-15(14)16)11-4-6-17-7-5-11/h2-3,8,11,13,17H,4-7,9-10H2,1H3.
What are the key properties of 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine?
4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine has a molecular weight of 309.25 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine is sourced from PubChem (CID 117494042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).