3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol

C17H24FNO — CID 79483023

IUPAC3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol
SMILESCCC(C)CN(CC)Cc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C17H24FNO/c1-4-14(3)12-19(5-2)13-15-8-9-17(18)16(11-15)7-6-10-20/h8-9,11,14,20H,4-5,10,12-13H2,1-3H3
InChIKeyVCTWJNCINPERBH-UHFFFAOYSA-N
MW277.38 g/mol
LogP3.04
Rot. Bonds6

About 3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol

3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol (PubChem CID 79483023) has the molecular formula C17H24FNO and a molecular weight of 277.38 g/mol. Its IUPAC name is 3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol
PubChem CID79483023
Molecular FormulaC17H24FNO
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol
SMILESCCC(C)CN(CC)Cc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C17H24FNO/c1-4-14(3)12-19(5-2)13-15-8-9-17(18)16(11-15)7-6-10-20/h8-9,11,14,20H,4-5,10,12-13H2,1-3H3
InChIKeyVCTWJNCINPERBH-UHFFFAOYSA-N
XLogP3.04
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 54970221
2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol
CID 104553979
methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
CID 103749530
1-[ethyl-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]-2-methylpropan-2-ol
CID 79379712
3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
CID 103284667
4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79482196
3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 54974432
4-[[ethyl(2-methylbutyl)amino]methyl]-2-(trifluoromethyl)phenol
CID 82983289
5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzonitrile
CID 103758364
3-[2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63009869
N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide
CID 79482908
3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63211061

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol (CID 79483023) is 3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol is CCC(C)CN(CC)Cc1ccc(F)c(C#CCO)c1.
What is the InChIKey of 3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is VCTWJNCINPERBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO/c1-4-14(3)12-19(5-2)13-15-8-9-17(18)16(11-15)7-6-10-20/h8-9,11,14,20H,4-5,10,12-13H2,1-3H3.
What are the key properties of 3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol?
3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 277.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79483023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).