(2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol

C16H27ClN2O2+2 — CID 2124096

IUPAC(2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCC[NH+]1CC[NH+](C[C@H](O)COCc2ccccc2Cl)CC1
InChIInChI=1S/C16H25ClN2O2/c1-2-18-7-9-19(10-8-18)11-15(20)13-21-12-14-5-3-4-6-16(14)17/h3-6,15,20H,2,7-13H2,1H3/p+2/t15-/m0/s1
InChIKeyKDBLSYDPJYQVRX-HNNXBMFYSA-P
MW314.86 g/mol
LogP-0.98
Rot. Bonds7

About (2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol

(2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol (PubChem CID 2124096) has the molecular formula C16H27ClN2O2+2 and a molecular weight of 314.86 g/mol. Its IUPAC name is (2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
PubChem CID2124096
Molecular FormulaC16H27ClN2O2+2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC Name(2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCC[NH+]1CC[NH+](C[C@H](O)COCc2ccccc2Cl)CC1
InChIInChI=1S/C16H25ClN2O2/c1-2-18-7-9-19(10-8-18)11-15(20)13-21-12-14-5-3-4-6-16(14)17/h3-6,15,20H,2,7-13H2,1H3/p+2/t15-/m0/s1
InChIKeyKDBLSYDPJYQVRX-HNNXBMFYSA-P
XLogP-0.98
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium
CID 7830770
1-(butan-2-ylamino)-3-[(2-chlorophenyl)methoxy]propan-2-ol
CID 60633320
1-[(2-chlorophenyl)methoxy]-3-[methyl(2-methylpropyl)amino]propan-2-ol
CID 110909172
1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol
CID 70569257
1-[(2-chlorophenyl)methoxy]-3-(2-methylpentan-3-ylamino)propan-2-ol
CID 61469297
1-chloro-2-(2-methylpropoxymethyl)benzene
CID 123441834
1-[(2-chlorophenyl)methoxy]-3-(cyclopropylamino)propan-2-ol
CID 43090643
2-[[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-ethylbutan-1-ol
CID 62517459
1-[(2-chlorophenyl)methoxy]-3-(2-methylprop-2-enylamino)propan-2-ol
CID 114616799
[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
CID 2561378
(2R)-1-[(2-chlorophenyl)methoxy]-3-[[(2R)-heptan-2-yl]amino]propan-2-ol
CID 40654769
1-[(2-chlorophenyl)methoxy]-3-(5,6-dimethylpyridazin-3-yl)oxypropan-2-ol
CID 111436524

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol (CID 2124096) is (2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol is CC[NH+]1CC[NH+](C[C@H](O)COCc2ccccc2Cl)CC1.
What is the InChIKey of (2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The InChIKey is KDBLSYDPJYQVRX-HNNXBMFYSA-P. The full InChI is InChI=1S/C16H25ClN2O2/c1-2-18-7-9-19(10-8-18)11-15(20)13-21-12-14-5-3-4-6-16(14)17/h3-6,15,20H,2,7-13H2,1H3/p+2/t15-/m0/s1.
What are the key properties of (2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
(2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol has a molecular weight of 314.86 g/mol, XLogP of -0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol is sourced from PubChem (CID 2124096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).