1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine

C16H22BrN — CID 146438065

IUPAC1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine
SMILESCc1c(Br)cccc1/C=C/CCN1CCCCC1
InChIInChI=1S/C16H22BrN/c1-14-15(9-7-10-16(14)17)8-3-6-13-18-11-4-2-5-12-18/h3,7-10H,2,4-6,11-13H2,1H3/b8-3+
InChIKeyJGCXGSLPGOQMNH-FPYGCLRLSA-N
MW308.26 g/mol
LogP4.65
Rot. Bonds4

About 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine

1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine (PubChem CID 146438065) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine.

Molecular Properties

Compound Name1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine
PubChem CID146438065
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC Name1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine
SMILESCc1c(Br)cccc1/C=C/CCN1CCCCC1
InChIInChI=1S/C16H22BrN/c1-14-15(9-7-10-16(14)17)8-3-6-13-18-11-4-2-5-12-18/h3,7-10H,2,4-6,11-13H2,1H3/b8-3+
InChIKeyJGCXGSLPGOQMNH-FPYGCLRLSA-N
XLogP4.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine?
The IUPAC name of 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine (CID 146438065) is 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine.
What is the SMILES notation for 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine?
The canonical SMILES for 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine is Cc1c(Br)cccc1/C=C/CCN1CCCCC1.
What is the InChIKey of 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine?
The InChIKey is JGCXGSLPGOQMNH-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H22BrN/c1-14-15(9-7-10-16(14)17)8-3-6-13-18-11-4-2-5-12-18/h3,7-10H,2,4-6,11-13H2,1H3/b8-3+.
What are the key properties of 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine?
1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine has a molecular weight of 308.26 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine is sourced from PubChem (CID 146438065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).