1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

C15H23BrCl2N2 — CID 171273339

IUPAC1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1cccc(Br)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21BrN2.2ClH/c1-12(2)10-15(18-8-6-17-7-9-18)13-4-3-5-14(16)11-13;;/h3-5,11,15,17H,1,6-10H2,2H3;2*1H/t15-;;/m0../s1
InChIKeyDXVSPBPYKAIYOR-CKUXDGONSA-N
MW382.17 g/mol
LogP4.21
Rot. Bonds4

About 1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171273339) has the molecular formula C15H23BrCl2N2 and a molecular weight of 382.17 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171273339
Molecular FormulaC15H23BrCl2N2
Molecular Weight382.17 g/mol
Exact Mass380.04
IUPAC Name1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1cccc(Br)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21BrN2.2ClH/c1-12(2)10-15(18-8-6-17-7-9-18)13-4-3-5-14(16)11-13;;/h3-5,11,15,17H,1,6-10H2,2H3;2*1H/t15-;;/m0../s1
InChIKeyDXVSPBPYKAIYOR-CKUXDGONSA-N
XLogP4.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

1-[(1R)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285967
1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine
CID 171280724
1-[(1R)-1-(3-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285907
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
1-[(1R)-1-(3-methoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171286732
1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310660
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893
1-[(1S)-1-(5-bromo-2-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274415
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171291584
1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171295223

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171273339) is 1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@@H](c1cccc(Br)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is DXVSPBPYKAIYOR-CKUXDGONSA-N. The full InChI is InChI=1S/C15H21BrN2.2ClH/c1-12(2)10-15(18-8-6-17-7-9-18)13-4-3-5-14(16)11-13;;/h3-5,11,15,17H,1,6-10H2,2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 382.17 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171273339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).