(2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol

C13H20Cl2N2O2+2 — CID 8000714

IUPAC(2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
SMILESO[C@H](COc1ccc(Cl)cc1Cl)C[NH+]1CC[NH2+]CC1
InChIInChI=1S/C13H18Cl2N2O2/c14-10-1-2-13(12(15)7-10)19-9-11(18)8-17-5-3-16-4-6-17/h1-2,7,11,16,18H,3-6,8-9H2/p+2/t11-/m0/s1
InChIKeyOQPYSNZXULFJOJ-NSHDSACASA-P
MW307.22 g/mol
LogP-0.81
Rot. Bonds5

About (2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol

(2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol (PubChem CID 8000714) has the molecular formula C13H20Cl2N2O2+2 and a molecular weight of 307.22 g/mol. Its IUPAC name is (2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
PubChem CID8000714
Molecular FormulaC13H20Cl2N2O2+2
Molecular Weight307.22 g/mol
Exact Mass306.09
IUPAC Name(2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
SMILESO[C@H](COc1ccc(Cl)cc1Cl)C[NH+]1CC[NH2+]CC1
InChIInChI=1S/C13H18Cl2N2O2/c14-10-1-2-13(12(15)7-10)19-9-11(18)8-17-5-3-16-4-6-17/h1-2,7,11,16,18H,3-6,8-9H2/p+2/t11-/m0/s1
InChIKeyOQPYSNZXULFJOJ-NSHDSACASA-P
XLogP-0.81
TPSA50.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 6945098
1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 4743647
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
(2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
CID 7421058
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
(2S)-1-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenoxy)propan-2-ol
CID 6976973
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 6981454
1-(cyclobutylamino)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 62413983
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6948198
1-(2-aminoethylamino)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 62140528

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol (CID 8000714) is (2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol is O[C@H](COc1ccc(Cl)cc1Cl)C[NH+]1CC[NH2+]CC1.
What is the InChIKey of (2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol?
The InChIKey is OQPYSNZXULFJOJ-NSHDSACASA-P. The full InChI is InChI=1S/C13H18Cl2N2O2/c14-10-1-2-13(12(15)7-10)19-9-11(18)8-17-5-3-16-4-6-17/h1-2,7,11,16,18H,3-6,8-9H2/p+2/t11-/m0/s1.
What are the key properties of (2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol?
(2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol has a molecular weight of 307.22 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol is sourced from PubChem (CID 8000714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).