(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C17H28ClN2O2+ — CID 8669668

IUPAC(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC(C)(C)OC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H27ClN2O2/c1-17(2,3)22-13-16(21)12-19-7-9-20(10-8-19)15-6-4-5-14(18)11-15/h4-6,11,16,21H,7-10,12-13H2,1-3H3/p+1/t16-/m1/s1
InChIKeyQKKPKTGJQZUOND-MRXNPFEDSA-O
MW327.88 g/mol
LogP1.22
Rot. Bonds5

About (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 8669668) has the molecular formula C17H28ClN2O2+ and a molecular weight of 327.88 g/mol. Its IUPAC name is (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID8669668
Molecular FormulaC17H28ClN2O2+
Molecular Weight327.88 g/mol
Exact Mass327.18
IUPAC Name(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC(C)(C)OC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H27ClN2O2/c1-17(2,3)22-13-16(21)12-19-7-9-20(10-8-19)15-6-4-5-14(18)11-15/h4-6,11,16,21H,7-10,12-13H2,1-3H3/p+1/t16-/m1/s1
InChIKeyQKKPKTGJQZUOND-MRXNPFEDSA-O
XLogP1.22
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 6980328
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 6986712
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7371361
(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
CID 7036655
3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol
CID 56927865
(2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6986660
1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744349
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389
[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate
CID 44891600
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 3583119

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 8669668) is (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CC(C)(C)OC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is QKKPKTGJQZUOND-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H27ClN2O2/c1-17(2,3)22-13-16(21)12-19-7-9-20(10-8-19)15-6-4-5-14(18)11-15/h4-6,11,16,21H,7-10,12-13H2,1-3H3/p+1/t16-/m1/s1.
What are the key properties of (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 327.88 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 8669668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).