1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol

C17H28ClN2O2+ — CID 4744349

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC(O)COC(C)C)CC1
InChIInChI=1S/C17H27ClN2O2/c1-13(2)22-12-16(21)11-19-6-8-20(9-7-19)17-10-15(18)5-4-14(17)3/h4-5,10,13,16,21H,6-9,11-12H2,1-3H3/p+1
InChIKeyFOICDFLCFWTYPY-UHFFFAOYSA-O
MW327.88 g/mol
LogP1.14
Rot. Bonds6

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol

1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol (PubChem CID 4744349) has the molecular formula C17H28ClN2O2+ and a molecular weight of 327.88 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
PubChem CID4744349
Molecular FormulaC17H28ClN2O2+
Molecular Weight327.88 g/mol
Exact Mass327.18
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC(O)COC(C)C)CC1
InChIInChI=1S/C17H27ClN2O2/c1-13(2)22-12-16(21)11-19-6-8-20(9-7-19)17-10-15(18)5-4-14(17)3/h4-5,10,13,16,21H,6-9,11-12H2,1-3H3/p+1
InChIKeyFOICDFLCFWTYPY-UHFFFAOYSA-O
XLogP1.14
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6989007
1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744347
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile
CID 8591104
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8669668
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride
CID 16832245
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethoxypropan-2-ol
CID 3733106
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 1325536
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 8591261
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2452365

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol (CID 4744349) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol is Cc1ccc(Cl)cc1N1CC[NH+](CC(O)COC(C)C)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol?
The InChIKey is FOICDFLCFWTYPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27ClN2O2/c1-13(2)22-12-16(21)11-19-6-8-20(9-7-19)17-10-15(18)5-4-14(17)3/h4-5,10,13,16,21H,6-9,11-12H2,1-3H3/p+1.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol has a molecular weight of 327.88 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 4744349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).