1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride

C17H30Cl2N2O3 — CID 2866483

IUPAC1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCc1cccc(C)c1OCC(O)CN1CCN(CCO)CC1.Cl.Cl
InChIInChI=1S/C17H28N2O3.2ClH/c1-14-4-3-5-15(2)17(14)22-13-16(21)12-19-8-6-18(7-9-19)10-11-20;;/h3-5,16,20-21H,6-13H2,1-2H3;2*1H
InChIKeyMSJNHAIVAKZABC-UHFFFAOYSA-N
MW381.34 g/mol
LogP1.50
Rot. Bonds7

About 1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride

1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 2866483) has the molecular formula C17H30Cl2N2O3 and a molecular weight of 381.34 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID2866483
Molecular FormulaC17H30Cl2N2O3
Molecular Weight381.34 g/mol
Exact Mass380.16
IUPAC Name1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCc1cccc(C)c1OCC(O)CN1CCN(CCO)CC1.Cl.Cl
InChIInChI=1S/C17H28N2O3.2ClH/c1-14-4-3-5-15(2)17(14)22-13-16(21)12-19-8-6-18(7-9-19)10-11-20;;/h3-5,16,20-21H,6-13H2,1-2H3;2*1H
InChIKeyMSJNHAIVAKZABC-UHFFFAOYSA-N
XLogP1.50
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16806863
1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 3522870
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
1-(2,6-dimethylphenoxy)-3-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 54598123
1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237803
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 29124618
(2R)-1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 878689
2-[2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 4580819
(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 29169851
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
(2R)-1-(4-chloro-2-methylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 1353039

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 2866483) is 1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride is Cc1cccc(C)c1OCC(O)CN1CCN(CCO)CC1.Cl.Cl.
What is the InChIKey of 1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is MSJNHAIVAKZABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3.2ClH/c1-14-4-3-5-15(2)17(14)22-13-16(21)12-19-8-6-18(7-9-19)10-11-20;;/h3-5,16,20-21H,6-13H2,1-2H3;2*1H.
What are the key properties of 1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 381.34 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 2866483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).