[3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium

C17H31FN2O2+2 — CID 2537556

IUPAC[3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium
SMILESC[NH+](C)CC(C)(C)C[NH2+]C[C@@H](O)COCc1ccccc1F
InChIInChI=1S/C17H29FN2O2/c1-17(2,13-20(3)4)12-19-9-15(21)11-22-10-14-7-5-6-8-16(14)18/h5-8,15,19,21H,9-13H2,1-4H3/p+2/t15-/m1/s1
InChIKeyZHRBKEKUFIDKDP-OAHLLOKOSA-P
MW314.44 g/mol
LogP-0.56
Rot. Bonds10

About [3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium

[3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium (PubChem CID 2537556) has the molecular formula C17H31FN2O2+2 and a molecular weight of 314.44 g/mol. Its IUPAC name is [3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium.

Molecular Properties

Compound Name[3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium
PubChem CID2537556
Molecular FormulaC17H31FN2O2+2
Molecular Weight314.44 g/mol
Exact Mass314.24
IUPAC Name[3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium
SMILESC[NH+](C)CC(C)(C)C[NH2+]C[C@@H](O)COCc1ccccc1F
InChIInChI=1S/C17H29FN2O2/c1-17(2,13-20(3)4)12-19-9-15(21)11-22-10-14-7-5-6-8-16(14)18/h5-8,15,19,21H,9-13H2,1-4H3/p+2/t15-/m1/s1
InChIKeyZHRBKEKUFIDKDP-OAHLLOKOSA-P
XLogP-0.56
TPSA50.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium with MolForge

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Related Compounds

1-[(2-fluorophenyl)methoxy]-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 103829136
3-[[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]amino]-3-methylpentan-1-ol
CID 103950075
1-[[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]amino]-2-methylpropan-2-ol
CID 65107673
butyl-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methylazanium
CID 2314449
(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352978
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352976
1-[(2-fluorophenyl)methoxy]-3-(2-methylpentan-3-ylamino)propan-2-ol
CID 61469296
1-(5-tert-butyltetrazol-1-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 71938129
1-(cyclopropylamino)-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 3604770
1-[(2-fluorophenyl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 60632244
1-[(2-fluorophenyl)methoxy]-3-(propylamino)propan-2-ol
CID 60634200
1-fluoro-2-(2-methylbutoxymethyl)benzene
CID 91704394

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium?
The IUPAC name of [3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium (CID 2537556) is [3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium.
What is the SMILES notation for [3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium?
The canonical SMILES for [3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium is C[NH+](C)CC(C)(C)C[NH2+]C[C@@H](O)COCc1ccccc1F.
What is the InChIKey of [3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium?
The InChIKey is ZHRBKEKUFIDKDP-OAHLLOKOSA-P. The full InChI is InChI=1S/C17H29FN2O2/c1-17(2,13-20(3)4)12-19-9-15(21)11-22-10-14-7-5-6-8-16(14)18/h5-8,15,19,21H,9-13H2,1-4H3/p+2/t15-/m1/s1.
What are the key properties of [3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium?
[3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium has a molecular weight of 314.44 g/mol, XLogP of -0.56, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium is sourced from PubChem (CID 2537556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).