(2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol

C19H28Cl2NO2+ — CID 6591153

IUPAC(2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol
SMILESCC1(C)C[C@H]2C[C@](C)(C[NH+]2C[C@H](O)COc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H27Cl2NO2/c1-18(2)7-14-8-19(3,11-18)12-22(14)9-15(23)10-24-17-5-4-13(20)6-16(17)21/h4-6,14-15,23H,7-12H2,1-3H3/p+1/t14-,15-,19-/m0/s1
InChIKeyGDTWHKADGQTWOU-DOXZYTNZSA-O
MW373.34 g/mol
LogP3.22
Rot. Bonds5

About (2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol

(2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol (PubChem CID 6591153) has the molecular formula C19H28Cl2NO2+ and a molecular weight of 373.34 g/mol. Its IUPAC name is (2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol
PubChem CID6591153
Molecular FormulaC19H28Cl2NO2+
Molecular Weight373.34 g/mol
Exact Mass372.15
IUPAC Name(2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol
SMILESCC1(C)C[C@H]2C[C@](C)(C[NH+]2C[C@H](O)COc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H27Cl2NO2/c1-18(2)7-14-8-19(3,11-18)12-22(14)9-15(23)10-24-17-5-4-13(20)6-16(17)21/h4-6,14-15,23H,7-12H2,1-3H3/p+1/t14-,15-,19-/m0/s1
InChIKeyGDTWHKADGQTWOU-DOXZYTNZSA-O
XLogP3.22
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-(2-chloro-4-fluorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
CID 2360061
(2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
CID 8000714
(2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
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1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 4743647
(2S)-1-(2,4-dichlorophenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7157659
cyclohexyl-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-methylazanium
CID 7376022
1-(2,4-dichlorophenoxy)-3-[(2,3-dimethyloxolan-3-yl)amino]propan-2-ol
CID 103581273
1-(2,4-dichlorophenoxy)-3-(3-methylmorpholin-4-yl)propan-2-ol
CID 110888294
1-(cyclobutylamino)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 62413983
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol (CID 6591153) is (2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol is CC1(C)C[C@H]2C[C@](C)(C[NH+]2C[C@H](O)COc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol?
The InChIKey is GDTWHKADGQTWOU-DOXZYTNZSA-O. The full InChI is InChI=1S/C19H27Cl2NO2/c1-18(2)7-14-8-19(3,11-18)12-22(14)9-15(23)10-24-17-5-4-13(20)6-16(17)21/h4-6,14-15,23H,7-12H2,1-3H3/p+1/t14-,15-,19-/m0/s1.
What are the key properties of (2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol?
(2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol has a molecular weight of 373.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dichlorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]propan-2-ol is sourced from PubChem (CID 6591153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).