3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

C14H22Cl2N2O2 — CID 171284121

IUPAC3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@@H](c1c(O)cccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-3-11(16-9-7-15-8-10-16)14-12(17)5-4-6-13(14)18-2;;/h3-6,11,15,17H,1,7-10H2,2H3;2*1H/t11-;;/m0../s1
InChIKeyQTXQLWIFWKEDQW-IDMXKUIJSA-N
MW321.25 g/mol
LogP2.38
Rot. Bonds4

About 3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (PubChem CID 171284121) has the molecular formula C14H22Cl2N2O2 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
PubChem CID171284121
Molecular FormulaC14H22Cl2N2O2
Molecular Weight321.25 g/mol
Exact Mass320.11
IUPAC Name3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@@H](c1c(O)cccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-3-11(16-9-7-15-8-10-16)14-12(17)5-4-6-13(14)18-2;;/h3-6,11,15,17H,1,7-10H2,2H3;2*1H/t11-;;/m0../s1
InChIKeyQTXQLWIFWKEDQW-IDMXKUIJSA-N
XLogP2.38
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-6-methoxyphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166798
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)prop-2-enyl]piperazine
CID 171172236
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171278902
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride
CID 171284148
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171284147
3-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171284135
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171167951
3-methoxy-4-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171287117
3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305702
1-[(1S)-1-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171273419
2-methoxy-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171281629
3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167936

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The IUPAC name of 3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (CID 171284121) is 3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.
What is the SMILES notation for 3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The canonical SMILES for 3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is C=C[C@@H](c1c(O)cccc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The InChIKey is QTXQLWIFWKEDQW-IDMXKUIJSA-N. The full InChI is InChI=1S/C14H20N2O2.2ClH/c1-3-11(16-9-7-15-8-10-16)14-12(17)5-4-6-13(14)18-2;;/h3-6,11,15,17H,1,7-10H2,2H3;2*1H/t11-;;/m0../s1.
What are the key properties of 3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride has a molecular weight of 321.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171284121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).