cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium

C21H36NO2+ — CID 2359529

IUPACcyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium
SMILESCCC(C)(C)c1ccc(OC[C@H](O)C[NH+](C)C2CCCCC2)cc1
InChIInChI=1S/C21H35NO2/c1-5-21(2,3)17-11-13-20(14-12-17)24-16-19(23)15-22(4)18-9-7-6-8-10-18/h11-14,18-19,23H,5-10,15-16H2,1-4H3/p+1/t19-/m1/s1
InChIKeySYSFFVIMEVYQTI-LJQANCHMSA-O
MW334.52 g/mol
LogP2.96
Rot. Bonds8

About cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium

cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium (PubChem CID 2359529) has the molecular formula C21H36NO2+ and a molecular weight of 334.52 g/mol. Its IUPAC name is cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium.

Molecular Properties

Compound Namecyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium
PubChem CID2359529
Molecular FormulaC21H36NO2+
Molecular Weight334.52 g/mol
Exact Mass334.27
IUPAC Namecyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium
SMILESCCC(C)(C)c1ccc(OC[C@H](O)C[NH+](C)C2CCCCC2)cc1
InChIInChI=1S/C21H35NO2/c1-5-21(2,3)17-11-13-20(14-12-17)24-16-19(23)15-22(4)18-9-7-6-8-10-18/h11-14,18-19,23H,5-10,15-16H2,1-4H3/p+1/t19-/m1/s1
InChIKeySYSFFVIMEVYQTI-LJQANCHMSA-O
XLogP2.96
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-3-[4-(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 103160587
cyclohexyl-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-methylazanium
CID 6945163
(2R)-1-amino-3-[4-(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 9159137
cyclohexyl-[(2R)-2-hydroxy-3-(4-morpholin-4-ylsulfonylphenoxy)propyl]-methylazanium
CID 2331104
[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 2409098
cyclohexyl-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-methylazanium
CID 7376022
1-(cyclohexyloxymethoxy)-4-(2-methylbutan-2-yl)benzene
CID 89114083
1-[4-(2-methylbutan-2-yl)phenoxy]propan-2-amine
CID 16786972
2-ethoxy-3-[4-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 63074115
[2-[4-(2-methylbutan-2-yl)phenoxy]cyclohexyl]methanamine
CID 43293934
1-cyclopentyl-3-(4-ethylphenoxy)propan-2-ol
CID 103160577
1-methoxy-N-methyl-3-[4-(2-methylbutan-2-yl)phenoxy]propan-2-amine
CID 107506569

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium?
The IUPAC name of cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium (CID 2359529) is cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium.
What is the SMILES notation for cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium?
The canonical SMILES for cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium is CCC(C)(C)c1ccc(OC[C@H](O)C[NH+](C)C2CCCCC2)cc1.
What is the InChIKey of cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium?
The InChIKey is SYSFFVIMEVYQTI-LJQANCHMSA-O. The full InChI is InChI=1S/C21H35NO2/c1-5-21(2,3)17-11-13-20(14-12-17)24-16-19(23)15-22(4)18-9-7-6-8-10-18/h11-14,18-19,23H,5-10,15-16H2,1-4H3/p+1/t19-/m1/s1.
What are the key properties of cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium?
cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium has a molecular weight of 334.52 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium is sourced from PubChem (CID 2359529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).