3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol

C16H26FNO2 — CID 111107231

IUPAC3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol
SMILESCC(C)(C)CN(CCCO)CC(O)c1cccc(F)c1
InChIInChI=1S/C16H26FNO2/c1-16(2,3)12-18(8-5-9-19)11-15(20)13-6-4-7-14(17)10-13/h4,6-7,10,15,19-20H,5,8-9,11-12H2,1-3H3
InChIKeyOLIAFTSKQCNNFA-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.59
Rot. Bonds7

About 3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol

3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol (PubChem CID 111107231) has the molecular formula C16H26FNO2 and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol
PubChem CID111107231
Molecular FormulaC16H26FNO2
Molecular Weight283.39 g/mol
Exact Mass283.19
IUPAC Name3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol
SMILESCC(C)(C)CN(CCCO)CC(O)c1cccc(F)c1
InChIInChI=1S/C16H26FNO2/c1-16(2,3)12-18(8-5-9-19)11-15(20)13-6-4-7-14(17)10-13/h4,6-7,10,15,19-20H,5,8-9,11-12H2,1-3H3
InChIKeyOLIAFTSKQCNNFA-UHFFFAOYSA-N
XLogP2.59
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride
CID 158976565
(1R)-2-(tert-butylamino)-1-(3-fluorophenyl)ethanol
CID 67354588
1-(3-fluorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-ol
CID 55098979
1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 105078293
3-[[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propan-1-ol
CID 111565095
3-[ethyl(2-methylpropyl)amino]-1-(3-fluorophenyl)propan-1-ol
CID 62628587
1-(3-fluorophenyl)hexan-1-ol
CID 62607026
5,5,5-trifluoro-1-(3-fluorophenyl)pentan-1-ol
CID 115515411
3-[3-(dimethylamino)propyl-ethylamino]-1-(3-fluorophenyl)propan-1-ol
CID 102997262
3-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]-4,4-dimethylpentan-1-ol
CID 104628067
3-[[2-amino-1-(3-fluorophenyl)butyl]-methylamino]propan-1-ol
CID 114230118
1-cyclopropyl-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]ethanol
CID 111858572

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol?
The IUPAC name of 3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol (CID 111107231) is 3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol.
What is the SMILES notation for 3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol?
The canonical SMILES for 3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol is CC(C)(C)CN(CCCO)CC(O)c1cccc(F)c1.
What is the InChIKey of 3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol?
The InChIKey is OLIAFTSKQCNNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO2/c1-16(2,3)12-18(8-5-9-19)11-15(20)13-6-4-7-14(17)10-13/h4,6-7,10,15,19-20H,5,8-9,11-12H2,1-3H3.
What are the key properties of 3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol?
3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol has a molecular weight of 283.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol is sourced from PubChem (CID 111107231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).