4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine

C16H18BrN — CID 134385635

IUPAC4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine
SMILESC#CCN1CCC(/C=C/c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H18BrN/c1-2-11-18-12-9-15(10-13-18)4-3-14-5-7-16(17)8-6-14/h1,3-8,15H,9-13H2/b4-3+
InChIKeyAPHYOGGMGBLRML-ONEGZZNKSA-N
MW304.23 g/mol
LogP3.81
Rot. Bonds3

About 4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine

4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine (PubChem CID 134385635) has the molecular formula C16H18BrN and a molecular weight of 304.23 g/mol. Its IUPAC name is 4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine.

Molecular Properties

Compound Name4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine
PubChem CID134385635
Molecular FormulaC16H18BrN
Molecular Weight304.23 g/mol
Exact Mass303.06
IUPAC Name4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine
SMILESC#CCN1CCC(/C=C/c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H18BrN/c1-2-11-18-12-9-15(10-13-18)4-3-14-5-7-16(17)8-6-14/h1,3-8,15H,9-13H2/b4-3+
InChIKeyAPHYOGGMGBLRML-ONEGZZNKSA-N
XLogP3.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine?
The IUPAC name of 4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine (CID 134385635) is 4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine.
What is the SMILES notation for 4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine?
The canonical SMILES for 4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine is C#CCN1CCC(/C=C/c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine?
The InChIKey is APHYOGGMGBLRML-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H18BrN/c1-2-11-18-12-9-15(10-13-18)4-3-14-5-7-16(17)8-6-14/h1,3-8,15H,9-13H2/b4-3+.
What are the key properties of 4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine?
4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine has a molecular weight of 304.23 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine is sourced from PubChem (CID 134385635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).