1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride

C14H21BrCl2N2 — CID 171285069

IUPAC1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1ccccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19BrN2.2ClH/c1-2-5-14(17-10-8-16-9-11-17)12-6-3-4-7-13(12)15;;/h2-4,6-7,14,16H,1,5,8-11H2;2*1H/t14-;;/m1../s1
InChIKeyJCPNGUFGBHNIGH-FMOMHUKBSA-N
MW368.15 g/mol
LogP3.82
Rot. Bonds4

About 1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171285069) has the molecular formula C14H21BrCl2N2 and a molecular weight of 368.15 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171285069
Molecular FormulaC14H21BrCl2N2
Molecular Weight368.15 g/mol
Exact Mass366.03
IUPAC Name1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1ccccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19BrN2.2ClH/c1-2-5-14(17-10-8-16-9-11-17)12-6-3-4-7-13(12)15;;/h2-4,6-7,14,16H,1,5,8-11H2;2*1H/t14-;;/m1../s1
InChIKeyJCPNGUFGBHNIGH-FMOMHUKBSA-N
XLogP3.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 53.82
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-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917
1-[(1R)-1-(2-bromophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182257
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
1-[(1R)-1-(2-chlorophenyl)but-3-enyl]piperazine
CID 171294077
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275485
1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine
CID 171167135
1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
CID 171273130
1-[(1R)-1-(2-bromophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171285088
1-[(1R)-1-(2-bromophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171174919
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171291593
1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277288

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride (CID 171285069) is 1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@H](c1ccccc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is JCPNGUFGBHNIGH-FMOMHUKBSA-N. The full InChI is InChI=1S/C14H19BrN2.2ClH/c1-2-5-14(17-10-8-16-9-11-17)12-6-3-4-7-13(12)15;;/h2-4,6-7,14,16H,1,5,8-11H2;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 368.15 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171285069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).