1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride

C16H26Cl2N2 — CID 171280342

IUPAC1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride
SMILESCc1cccc([C@H](C2CCC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C16H24N2.2ClH/c1-13-4-2-7-15(12-13)16(14-5-3-6-14)18-10-8-17-9-11-18;;/h2,4,7,12,14,16-17H,3,5-6,8-11H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyXCTKJXDRBDNNKD-SQKCAUCHSA-N
MW317.30 g/mol
LogP3.59
Rot. Bonds3

About 1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride

1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride (PubChem CID 171280342) has the molecular formula C16H26Cl2N2 and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride
PubChem CID171280342
Molecular FormulaC16H26Cl2N2
Molecular Weight317.30 g/mol
Exact Mass316.15
IUPAC Name1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride
SMILESCc1cccc([C@H](C2CCC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C16H24N2.2ClH/c1-13-4-2-7-15(12-13)16(14-5-3-6-14)18-10-8-17-9-11-18;;/h2,4,7,12,14,16-17H,3,5-6,8-11H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyXCTKJXDRBDNNKD-SQKCAUCHSA-N
XLogP3.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(R)-cyclopentyl-(3,5-dimethylphenyl)methyl]piperazine
CID 171288154
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179871
1-[(S)-cyclohexyl-(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 171163455
1-[(R)-cyclohexyl-(3-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171286720
1-[(R)-cyclohexyl-(3-iodophenyl)methyl]piperazine
CID 171293328
1-[(R)-cyclopentyl-(3-ethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171290527
1-[(R)-cyclopropyl-(3-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171286716
1-[(R)-cyclobutyl-(4-fluoro-3-methylphenyl)methyl]piperazine
CID 95468433
1-[(S)-cyclobutyl-(2,5-dimethylphenyl)methyl]piperazine
CID 95465787
1-[(S)-cyclopentyl-[3-(difluoromethoxy)phenyl]methyl]piperazine
CID 171165047
1-[(S)-cyclopentyl-(3-ethoxyphenyl)methyl]piperazine
CID 171277901

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride (CID 171280342) is 1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride is Cc1cccc([C@H](C2CCC2)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride?
The InChIKey is XCTKJXDRBDNNKD-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H24N2.2ClH/c1-13-4-2-7-15(12-13)16(14-5-3-6-14)18-10-8-17-9-11-18;;/h2,4,7,12,14,16-17H,3,5-6,8-11H2,1H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride?
1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride has a molecular weight of 317.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).