2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

C14H21Cl3N2O — CID 171290078

IUPAC2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@H](c1cccc(Cl)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19ClN2O.2ClH/c1-2-4-13(17-9-7-16-8-10-17)11-5-3-6-12(15)14(11)18;;/h2-3,5-6,13,16,18H,1,4,7-10H2;2*1H/t13-;;/m1../s1
InChIKeyRLIKCKSFIMGOEE-FFXKMJQXSA-N
MW339.69 g/mol
LogP3.41
Rot. Bonds4

About 2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171290078) has the molecular formula C14H21Cl3N2O and a molecular weight of 339.69 g/mol. Its IUPAC name is 2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171290078
Molecular FormulaC14H21Cl3N2O
Molecular Weight339.69 g/mol
Exact Mass338.07
IUPAC Name2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@H](c1cccc(Cl)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19ClN2O.2ClH/c1-2-4-13(17-9-7-16-8-10-17)11-5-3-6-12(15)14(11)18;;/h2-3,5-6,13,16,18H,1,4,7-10H2;2*1H/t13-;;/m1../s1
InChIKeyRLIKCKSFIMGOEE-FFXKMJQXSA-N
XLogP3.41
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.69
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277288
2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171182500
1-[(1R)-1-(2-chlorophenyl)but-3-enyl]piperazine
CID 171294077
2-chloro-6-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171183032
2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171277444
2-ethoxy-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296631
2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171284011
2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171284010
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
CID 171273130
1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
2,3-difluoro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300046

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171290078) is 2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=CC[C@H](c1cccc(Cl)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is RLIKCKSFIMGOEE-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H19ClN2O.2ClH/c1-2-4-13(17-9-7-16-8-10-17)11-5-3-6-12(15)14(11)18;;/h2-3,5-6,13,16,18H,1,4,7-10H2;2*1H/t13-;;/m1../s1.
What are the key properties of 2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 339.69 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171290078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).