2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol

C16H25F2NO — CID 106251865

IUPAC2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNC(C)c1cc(F)c(C)cc1F
InChIInChI=1S/C16H25F2NO/c1-5-16(6-2,10-20)9-19-12(4)13-8-14(17)11(3)7-15(13)18/h7-8,12,19-20H,5-6,9-10H2,1-4H3
InChIKeyGRBBUIUREAGSMX-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.72
Rot. Bonds7

About 2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol

2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol (PubChem CID 106251865) has the molecular formula C16H25F2NO and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol
PubChem CID106251865
Molecular FormulaC16H25F2NO
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNC(C)c1cc(F)c(C)cc1F
InChIInChI=1S/C16H25F2NO/c1-5-16(6-2,10-20)9-19-12(4)13-8-14(17)11(3)7-15(13)18/h7-8,12,19-20H,5-6,9-10H2,1-4H3
InChIKeyGRBBUIUREAGSMX-UHFFFAOYSA-N
XLogP3.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[1-(3,4-dimethylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol
CID 103904636
2-ethyl-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]butan-1-ol
CID 81419089
2-[1-(2,5-difluoro-4-methylphenyl)ethylamino]ethyl carbamate
CID 83210980
2-[1-(2,5-difluoro-4-methylphenyl)ethylamino]-N-methylethanesulfonamide
CID 106333847
4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028645
3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol
CID 66170679
2-ethyl-2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]butan-1-ol
CID 81419564
1-(2,5-difluoro-4-methylphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82710749
2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol
CID 106257975
1-(2,5-difluoro-4-methylphenyl)-N-(pyridazin-3-ylmethyl)ethanamine
CID 106895273
2-ethyl-2-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]butan-1-ol
CID 81412437
1-(2,5-difluoro-4-methylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine
CID 106396288

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol (CID 106251865) is 2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNC(C)c1cc(F)c(C)cc1F.
What is the InChIKey of 2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol?
The InChIKey is GRBBUIUREAGSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO/c1-5-16(6-2,10-20)9-19-12(4)13-8-14(17)11(3)7-15(13)18/h7-8,12,19-20H,5-6,9-10H2,1-4H3.
What are the key properties of 2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol?
2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol has a molecular weight of 285.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 106251865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).