3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

C16H26Cl2N2O — CID 171285570

IUPAC3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@H](c1c(C)cc(O)cc1C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O.2ClH/c1-4-5-15(18-8-6-17-7-9-18)16-12(2)10-14(19)11-13(16)3;;/h4,10-11,15,17,19H,1,5-9H2,2-3H3;2*1H/t15-;;/m1../s1
InChIKeyLIPCLGLLNNCGLF-QCUBGVIVSA-N
MW333.30 g/mol
LogP3.38
Rot. Bonds4

About 3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171285570) has the molecular formula C16H26Cl2N2O and a molecular weight of 333.30 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171285570
Molecular FormulaC16H26Cl2N2O
Molecular Weight333.30 g/mol
Exact Mass332.14
IUPAC Name3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@H](c1c(C)cc(O)cc1C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O.2ClH/c1-4-5-15(18-8-6-17-7-9-18)16-12(2)10-14(19)11-13(16)3;;/h4,10-11,15,17,19H,1,5-9H2,2-3H3;2*1H/t15-;;/m1../s1
InChIKeyLIPCLGLLNNCGLF-QCUBGVIVSA-N
XLogP3.38
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
CID 171284666
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171290259
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethylphenol;dihydrochloride
CID 171272960
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171282357
3,5-dimethyl-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285589
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine
CID 171282356
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300886
2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride
CID 171287417
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015
1-[(1R)-1-(2,4,6-trimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171290601
3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297648
3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297328

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171285570) is 3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=CC[C@H](c1c(C)cc(O)cc1C)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is LIPCLGLLNNCGLF-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H24N2O.2ClH/c1-4-5-15(18-8-6-17-7-9-18)16-12(2)10-14(19)11-13(16)3;;/h4,10-11,15,17,19H,1,5-9H2,2-3H3;2*1H/t15-;;/m1../s1.
What are the key properties of 3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 333.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171285570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).