[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium

C19H23ClNO4+ — CID 2118261

IUPAC[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium
SMILESO[C@H](C[NH2+]C[C@@H]1COc2ccccc2O1)COCc1ccccc1Cl
InChIInChI=1S/C19H22ClNO4/c20-17-6-2-1-5-14(17)11-23-12-15(22)9-21-10-16-13-24-18-7-3-4-8-19(18)25-16/h1-8,15-16,21-22H,9-13H2/p+1/t15-,16-/m1/s1
InChIKeyKDPDRTDVEFFMGR-HZPDHXFCSA-O
MW364.85 g/mol
LogP1.62
Rot. Bonds8

About [(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium

[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium (PubChem CID 2118261) has the molecular formula C19H23ClNO4+ and a molecular weight of 364.85 g/mol. Its IUPAC name is [(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium.

Molecular Properties

Compound Name[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium
PubChem CID2118261
Molecular FormulaC19H23ClNO4+
Molecular Weight364.85 g/mol
Exact Mass364.13
IUPAC Name[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium
SMILESO[C@H](C[NH2+]C[C@@H]1COc2ccccc2O1)COCc1ccccc1Cl
InChIInChI=1S/C19H22ClNO4/c20-17-6-2-1-5-14(17)11-23-12-15(22)9-21-10-16-13-24-18-7-3-4-8-19(18)25-16/h1-8,15-16,21-22H,9-13H2/p+1/t15-,16-/m1/s1
InChIKeyKDPDRTDVEFFMGR-HZPDHXFCSA-O
XLogP1.62
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
CID 2502555
1-[(2-chlorophenyl)methoxy]-3-[methyl(2-methylpropyl)amino]propan-2-ol
CID 110909172
(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 6948271
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7024470
(2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol
CID 40555378
1-[(2-chlorophenyl)methoxy]-3-(cyclopropylamino)propan-2-ol
CID 43090643
[(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
(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2101327
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 4745271
1-[(2-chlorophenyl)methoxy]-3-(2-methylpentan-3-ylamino)propan-2-ol
CID 61469297
1-chloro-2-(2-methylpropoxymethyl)benzene
CID 123441834

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium?
The IUPAC name of [(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium (CID 2118261) is [(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium.
What is the SMILES notation for [(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium?
The canonical SMILES for [(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium is O[C@H](C[NH2+]C[C@@H]1COc2ccccc2O1)COCc1ccccc1Cl.
What is the InChIKey of [(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium?
The InChIKey is KDPDRTDVEFFMGR-HZPDHXFCSA-O. The full InChI is InChI=1S/C19H22ClNO4/c20-17-6-2-1-5-14(17)11-23-12-15(22)9-21-10-16-13-24-18-7-3-4-8-19(18)25-16/h1-8,15-16,21-22H,9-13H2/p+1/t15-,16-/m1/s1.
What are the key properties of [(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium?
[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium has a molecular weight of 364.85 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium is sourced from PubChem (CID 2118261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).