1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride

C15H21BrClN — CID 6445380

IUPAC1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride
SMILESBrc1ccc(C/C=C/CN2CCCCC2)cc1.Cl
InChIInChI=1S/C15H20BrN.ClH/c16-15-9-7-14(8-10-15)6-2-5-13-17-11-3-1-4-12-17;/h2,5,7-10H,1,3-4,6,11-13H2;1H/b5-2+;
InChIKeyKZJPNIPHPGDRSA-DPZBITMOSA-N
MW330.70 g/mol
LogP4.46
Rot. Bonds4

About 1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride

1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride (PubChem CID 6445380) has the molecular formula C15H21BrClN and a molecular weight of 330.70 g/mol. Its IUPAC name is 1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride
PubChem CID6445380
Molecular FormulaC15H21BrClN
Molecular Weight330.70 g/mol
Exact Mass329.05
IUPAC Name1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride
SMILESBrc1ccc(C/C=C/CN2CCCCC2)cc1.Cl
InChIInChI=1S/C15H20BrN.ClH/c16-15-9-7-14(8-10-15)6-2-5-13-17-11-3-1-4-12-17;/h2,5,7-10H,1,3-4,6,11-13H2;1H/b5-2+;
InChIKeyKZJPNIPHPGDRSA-DPZBITMOSA-N
XLogP4.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride?
The IUPAC name of 1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride (CID 6445380) is 1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride?
The canonical SMILES for 1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride is Brc1ccc(C/C=C/CN2CCCCC2)cc1.Cl.
What is the InChIKey of 1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride?
The InChIKey is KZJPNIPHPGDRSA-DPZBITMOSA-N. The full InChI is InChI=1S/C15H20BrN.ClH/c16-15-9-7-14(8-10-15)6-2-5-13-17-11-3-1-4-12-17;/h2,5,7-10H,1,3-4,6,11-13H2;1H/b5-2+;.
What are the key properties of 1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride?
1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride has a molecular weight of 330.70 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-bromophenyl)but-2-enyl]piperidine;hydrochloride is sourced from PubChem (CID 6445380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).