1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride

C16H28Cl2N2 — CID 171275537

IUPAC1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(C)cc(C)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H26N2.2ClH/c1-4-5-16(18-8-6-17-7-9-18)15-11-13(2)10-14(3)12-15;;/h10-12,16-17H,4-9H2,1-3H3;2*1H/t16-;;/m0../s1
InChIKeyPYQSMTZDVSOEKY-SQKCAUCHSA-N
MW319.32 g/mol
LogP3.89
Rot. Bonds4

About 1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride

1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride (PubChem CID 171275537) has the molecular formula C16H28Cl2N2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride
PubChem CID171275537
Molecular FormulaC16H28Cl2N2
Molecular Weight319.32 g/mol
Exact Mass318.16
IUPAC Name1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(C)cc(C)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H26N2.2ClH/c1-4-5-16(18-8-6-17-7-9-18)15-11-13(2)10-14(3)12-15;;/h10-12,16-17H,4-9H2,1-3H3;2*1H/t16-;;/m0../s1
InChIKeyPYQSMTZDVSOEKY-SQKCAUCHSA-N
XLogP3.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171273865
1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169052
1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
CID 171164975
1-[(1S)-1-(3,5-difluorophenyl)butyl]piperazine
CID 171164364
1-[(1S)-1-(3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171273682
1-[(1R)-1-(3,5-dimethylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175584
1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171277333
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171275608
1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride
CID 171282259
1-[(1S)-1-(4-iodophenyl)butyl]piperazine
CID 171276051
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307810
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171279095

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride (CID 171275537) is 1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride is CCC[C@@H](c1cc(C)cc(C)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride?
The InChIKey is PYQSMTZDVSOEKY-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H26N2.2ClH/c1-4-5-16(18-8-6-17-7-9-18)15-11-13(2)10-14(3)12-15;;/h10-12,16-17H,4-9H2,1-3H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride has a molecular weight of 319.32 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171275537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).