3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol

C13H16Cl2N2O — CID 171283799

IUPAC3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
SMILESC=C[C@@H](c1c(O)cc(Cl)cc1Cl)N1CCNCC1
InChIInChI=1S/C13H16Cl2N2O/c1-2-11(17-5-3-16-4-6-17)13-10(15)7-9(14)8-12(13)18/h2,7-8,11,16,18H,1,3-6H2/t11-/m0/s1
InChIKeyCBPQGQNHJTZQHE-NSHDSACASA-N
MW287.19 g/mol
LogP2.83
Rot. Bonds3

About 3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol

3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol (PubChem CID 171283799) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol.

Molecular Properties

Compound Name3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
PubChem CID171283799
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
SMILESC=C[C@@H](c1c(O)cc(Cl)cc1Cl)N1CCNCC1
InChIInChI=1S/C13H16Cl2N2O/c1-2-11(17-5-3-16-4-6-17)13-10(15)7-9(14)8-12(13)18/h2,7-8,11,16,18H,1,3-6H2/t11-/m0/s1
InChIKeyCBPQGQNHJTZQHE-NSHDSACASA-N
XLogP2.83
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.83
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

2,4-dichloro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171272180
1-[(1R)-1-(4-chloro-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171172260
1-[(1R)-1-(3,5-dichlorophenyl)prop-2-enyl]piperazine
CID 171288389
3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297640
3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171296427
3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171177550
(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307173
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine
CID 171171552
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171296365
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171278902
1-[(1S)-1-(3-chloro-4-fluorophenyl)prop-2-enyl]piperazine
CID 171163445
1-[(1R)-1-(2,3,5-trichloro-4-pyridinyl)prop-2-enyl]piperazine
CID 171290173

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol?
The IUPAC name of 3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol (CID 171283799) is 3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol.
What is the SMILES notation for 3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol?
The canonical SMILES for 3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol is C=C[C@@H](c1c(O)cc(Cl)cc1Cl)N1CCNCC1.
What is the InChIKey of 3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol?
The InChIKey is CBPQGQNHJTZQHE-NSHDSACASA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-2-11(17-5-3-16-4-6-17)13-10(15)7-9(14)8-12(13)18/h2,7-8,11,16,18H,1,3-6H2/t11-/m0/s1.
What are the key properties of 3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol?
3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol has a molecular weight of 287.19 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol is sourced from PubChem (CID 171283799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).