1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine

C17H28N2 — CID 95467094

IUPAC1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine
SMILESCc1ccc([C@H](CC(C)C)N2CCNCC2)cc1C
InChIInChI=1S/C17H28N2/c1-13(2)11-17(19-9-7-18-8-10-19)16-6-5-14(3)15(4)12-16/h5-6,12-13,17-18H,7-11H2,1-4H3/t17-/m0/s1
InChIKeyITIZJLWSWSGUMZ-KRWDZBQOSA-N
MW260.43 g/mol
LogP3.30
Rot. Bonds4

About 1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine

1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine (PubChem CID 95467094) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine
PubChem CID95467094
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine
SMILESCc1ccc([C@H](CC(C)C)N2CCNCC2)cc1C
InChIInChI=1S/C17H28N2/c1-13(2)11-17(19-9-7-18-8-10-19)16-6-5-14(3)15(4)12-16/h5-6,12-13,17-18H,7-11H2,1-4H3/t17-/m0/s1
InChIKeyITIZJLWSWSGUMZ-KRWDZBQOSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3,4-dimethylphenyl)-2-piperazin-1-ylethanol
CID 171182918
1-[(1S)-1-(3,4-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181724
1-[1-(3,4-difluorophenyl)-3-methylbutyl]piperazine
CID 82305169
1-[(1R)-3-methyl-1-(4-propan-2-ylphenyl)butyl]piperazine;dihydrochloride
CID 171286892
1-[1-(4-fluorophenyl)-3-methylbutyl]piperazine
CID 82297595
1-[(1R)-1-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
1-[1-(4-bromophenyl)-3-methylbutyl]piperazine
CID 82308912
1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine
CID 171281094
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
CID 171278085
1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine
CID 95479287
1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171163329

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine (CID 95467094) is 1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine is Cc1ccc([C@H](CC(C)C)N2CCNCC2)cc1C.
What is the InChIKey of 1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine?
The InChIKey is ITIZJLWSWSGUMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28N2/c1-13(2)11-17(19-9-7-18-8-10-19)16-6-5-14(3)15(4)12-16/h5-6,12-13,17-18H,7-11H2,1-4H3/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine?
1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine has a molecular weight of 260.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine is sourced from PubChem (CID 95467094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).