1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride

C15H23BrCl2N2 — CID 171275485

IUPAC1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1ccc(C)cc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21BrN2.2ClH/c1-3-4-15(18-9-7-17-8-10-18)13-6-5-12(2)11-14(13)16;;/h3,5-6,11,15,17H,1,4,7-10H2,2H3;2*1H/t15-;;/m0../s1
InChIKeyKXVVUCXPNUAUFJ-CKUXDGONSA-N
MW382.17 g/mol
LogP4.12
Rot. Bonds4

About 1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171275485) has the molecular formula C15H23BrCl2N2 and a molecular weight of 382.17 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171275485
Molecular FormulaC15H23BrCl2N2
Molecular Weight382.17 g/mol
Exact Mass380.04
IUPAC Name1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1ccc(C)cc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21BrN2.2ClH/c1-3-4-15(18-9-7-17-8-10-18)13-6-5-12(2)11-14(13)16;;/h3,5-6,11,15,17H,1,4,7-10H2,2H3;2*1H/t15-;;/m0../s1
InChIKeyKXVVUCXPNUAUFJ-CKUXDGONSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171275502
(3R)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189101
(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189509
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
CID 171288132
1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
CID 171275500
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine
CID 171169042
1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine
CID 171308887
1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171288103
1-[(1R)-1-(4-methylphenyl)but-3-enyl]piperazine
CID 171294160
1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine
CID 171294005
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride (CID 171275485) is 1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1ccc(C)cc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is KXVVUCXPNUAUFJ-CKUXDGONSA-N. The full InChI is InChI=1S/C15H21BrN2.2ClH/c1-3-4-15(18-9-7-17-8-10-18)13-6-5-12(2)11-14(13)16;;/h3,5-6,11,15,17H,1,4,7-10H2,2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 382.17 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171275485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).