[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium

C19H31ClNO2+ — CID 11920484

IUPAC[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1[NH2+]C[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C19H30ClNO2/c1-13-5-4-6-19(14(13)2)21-11-18(22)12-23-15(3)16-7-9-17(20)10-8-16/h7-10,13-15,18-19,21-22H,4-6,11-12H2,1-3H3/p+1/t13-,14-,15+,18+,19+/m1/s1
InChIKeyBKHVPOBTSFGSTH-GVYRHCHYSA-O
MW340.92 g/mol
LogP3.17
Rot. Bonds7

About [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium

[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium (PubChem CID 11920484) has the molecular formula C19H31ClNO2+ and a molecular weight of 340.92 g/mol. Its IUPAC name is [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium.

Molecular Properties

Compound Name[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
PubChem CID11920484
Molecular FormulaC19H31ClNO2+
Molecular Weight340.92 g/mol
Exact Mass340.20
IUPAC Name[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1[NH2+]C[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C19H30ClNO2/c1-13-5-4-6-19(14(13)2)21-11-18(22)12-23-15(3)16-7-9-17(20)10-8-16/h7-10,13-15,18-19,21-22H,4-6,11-12H2,1-3H3/p+1/t13-,14-,15+,18+,19+/m1/s1
InChIKeyBKHVPOBTSFGSTH-GVYRHCHYSA-O
XLogP3.17
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium with MolForge

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Related Compounds

[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7907512
[(1S)-1-(1-adamantyl)propyl]-[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium
CID 7875060
[(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium
CID 7875054
1-[3-[1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperidin-3-ol
CID 4801613
(2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 7872753
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 110891581
2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol
CID 7872369
3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31569790
1-[1-(4-chlorophenyl)ethoxy]-3-(2-methylmorpholin-4-yl)propan-2-ol
CID 110882740
[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium
CID 7872368
[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-cyclopentylazanium
CID 7473337
(2R)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 26917919

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium?
The IUPAC name of [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium (CID 11920484) is [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium.
What is the SMILES notation for [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium?
The canonical SMILES for [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium is C[C@@H]1[C@H](C)CCC[C@@H]1[NH2+]C[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium?
The InChIKey is BKHVPOBTSFGSTH-GVYRHCHYSA-O. The full InChI is InChI=1S/C19H30ClNO2/c1-13-5-4-6-19(14(13)2)21-11-18(22)12-23-15(3)16-7-9-17(20)10-8-16/h7-10,13-15,18-19,21-22H,4-6,11-12H2,1-3H3/p+1/t13-,14-,15+,18+,19+/m1/s1.
What are the key properties of [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium?
[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium has a molecular weight of 340.92 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium is sourced from PubChem (CID 11920484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).