[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium

C20H31ClNO2+ — CID 6591136

IUPAC[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H]([NH2+]C[C@H](O)COCc1ccc(Cl)cc1)C2
InChIInChI=1S/C20H30ClNO2/c1-19(2)15-8-9-20(19,3)18(10-15)22-11-17(23)13-24-12-14-4-6-16(21)7-5-14/h4-7,15,17-18,22-23H,8-13H2,1-3H3/p+1/t15-,17-,18+,20-/m0/s1
InChIKeyRDPKAXGUEATHLG-BOLBYERCSA-O
MW352.93 g/mol
LogP3.00
Rot. Bonds7

About [(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium

[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium (PubChem CID 6591136) has the molecular formula C20H31ClNO2+ and a molecular weight of 352.93 g/mol. Its IUPAC name is [(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium.

Molecular Properties

Compound Name[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
PubChem CID6591136
Molecular FormulaC20H31ClNO2+
Molecular Weight352.93 g/mol
Exact Mass352.20
IUPAC Name[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H]([NH2+]C[C@H](O)COCc1ccc(Cl)cc1)C2
InChIInChI=1S/C20H30ClNO2/c1-19(2)15-8-9-20(19,3)18(10-15)22-11-17(23)13-24-12-14-4-6-16(21)7-5-14/h4-7,15,17-18,22-23H,8-13H2,1-3H3/p+1/t15-,17-,18+,20-/m0/s1
InChIKeyRDPKAXGUEATHLG-BOLBYERCSA-O
XLogP3.00
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.93
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium with MolForge

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Related Compounds

[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
CID 2577047
[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
CID 50938409
benzyl-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
CID 23309137
benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
CID 2359138
1-[(4-chlorophenyl)methoxy]-3-[(2,3-dimethyloxolan-3-yl)amino]propan-2-ol
CID 103581402
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 51680159
1-[(4-chlorophenyl)methoxy]-3-(cyclopentylamino)propan-2-ol
CID 60635580
(2S)-1-[(4-chlorophenyl)methoxy]-3-[cyclohexyl(ethyl)amino]propan-2-ol
CID 2392576
(3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile
CID 71446146
[(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 2102563
1-[(4-chlorophenyl)methoxy]-3-(3-methylpiperidin-1-yl)propan-2-ol
CID 2770344
(2R)-1-(tert-butylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 7024938

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
The IUPAC name of [(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium (CID 6591136) is [(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium.
What is the SMILES notation for [(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
The canonical SMILES for [(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium is CC1(C)[C@H]2CC[C@@]1(C)[C@H]([NH2+]C[C@H](O)COCc1ccc(Cl)cc1)C2.
What is the InChIKey of [(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
The InChIKey is RDPKAXGUEATHLG-BOLBYERCSA-O. The full InChI is InChI=1S/C20H30ClNO2/c1-19(2)15-8-9-20(19,3)18(10-15)22-11-17(23)13-24-12-14-4-6-16(21)7-5-14/h4-7,15,17-18,22-23H,8-13H2,1-3H3/p+1/t15-,17-,18+,20-/m0/s1.
What are the key properties of [(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium has a molecular weight of 352.93 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium is sourced from PubChem (CID 6591136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).