1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride

C12H18Cl3N3 — CID 171273123

IUPAC1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@@H](c1cccnc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H16ClN3.2ClH/c1-2-11(16-8-6-14-7-9-16)10-4-3-5-15-12(10)13;;/h2-5,11,14H,1,6-9H2;2*1H/t11-;;/m0../s1
InChIKeyAGWZPKKXJWXJOK-IDMXKUIJSA-N
MW310.66 g/mol
LogP2.71
Rot. Bonds3

About 1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride

1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride (PubChem CID 171273123) has the molecular formula C12H18Cl3N3 and a molecular weight of 310.66 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride
PubChem CID171273123
Molecular FormulaC12H18Cl3N3
Molecular Weight310.66 g/mol
Exact Mass309.06
IUPAC Name1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@@H](c1cccnc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H16ClN3.2ClH/c1-2-11(16-8-6-14-7-9-16)10-4-3-5-15-12(10)13;;/h2-5,11,14H,1,6-9H2;2*1H/t11-;;/m0../s1
InChIKeyAGWZPKKXJWXJOK-IDMXKUIJSA-N
XLogP2.71
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.66
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine
CID 131527981
1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
CID 171273130
1-[(1R)-1-(2-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171294072
1-[(1R)-1-(2-chloro-3-pyridinyl)pent-4-enyl]piperazine;dihydrochloride
CID 171285782
1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285753
2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 131622980
1-[(1R)-1-(2-fluorophenyl)prop-2-enyl]piperazine
CID 102231371
1-[(1R)-1-(2,3-dimethylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171288426
1-[(1R)-1-naphthalen-1-ylprop-2-enyl]piperazine;dihydrochloride
CID 171294037
1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine
CID 171273149
4-[(1S)-1-piperazin-1-ylprop-2-enyl]quinoline
CID 171284620
1-[(S)-(2-chloro-3-pyridinyl)-cyclohexylmethyl]piperazine
CID 171273137

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride (CID 171273123) is 1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride is C=C[C@@H](c1cccnc1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride?
The InChIKey is AGWZPKKXJWXJOK-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H16ClN3.2ClH/c1-2-11(16-8-6-14-7-9-16)10-4-3-5-15-12(10)13;;/h2-5,11,14H,1,6-9H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride has a molecular weight of 310.66 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171273123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).