1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride

C15H24Cl2N2 — CID 171282917

IUPAC1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccccc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22N2.2ClH/c1-13(2)12-15(14-6-4-3-5-7-14)17-10-8-16-9-11-17;;/h3-7,15-16H,1,8-12H2,2H3;2*1H/t15-;;/m0../s1
InChIKeyDHPVAPSMZGIOPU-CKUXDGONSA-N
MW303.28 g/mol
LogP3.44
Rot. Bonds4

About 1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride

1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171282917) has the molecular formula C15H24Cl2N2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171282917
Molecular FormulaC15H24Cl2N2
Molecular Weight303.28 g/mol
Exact Mass302.13
IUPAC Name1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccccc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22N2.2ClH/c1-13(2)12-15(14-6-4-3-5-7-14)17-10-8-16-9-11-17;;/h3-7,15-16H,1,8-12H2,2H3;2*1H/t15-;;/m0../s1
InChIKeyDHPVAPSMZGIOPU-CKUXDGONSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.44
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)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171292352
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine
CID 171280724
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206
1-[(1R)-1-(3-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285907
1-[(1R)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285967
1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273339
N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
CID 171279375
1-[(1R)-1-(3-methoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171286732
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride (CID 171282917) is 1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@@H](c1ccccc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is DHPVAPSMZGIOPU-CKUXDGONSA-N. The full InChI is InChI=1S/C15H22N2.2ClH/c1-13(2)12-15(14-6-4-3-5-7-14)17-10-8-16-9-11-17;;/h3-7,15-16H,1,8-12H2,2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride?
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 303.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171282917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).