2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol

C14H23FN2O3 — CID 107864615

IUPAC2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol
SMILESCCCOc1cc(NC(CC)(CO)CO)c(N)cc1F
InChIInChI=1S/C14H23FN2O3/c1-3-5-20-13-7-12(11(16)6-10(13)15)17-14(4-2,8-18)9-19/h6-7,17-19H,3-5,8-9,16H2,1-2H3
InChIKeyGFVBGZDCGVNQFD-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.74
Rot. Bonds8

About 2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol

2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol (PubChem CID 107864615) has the molecular formula C14H23FN2O3 and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol
PubChem CID107864615
Molecular FormulaC14H23FN2O3
Molecular Weight286.35 g/mol
Exact Mass286.17
IUPAC Name2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol
SMILESCCCOc1cc(NC(CC)(CO)CO)c(N)cc1F
InChIInChI=1S/C14H23FN2O3/c1-3-5-20-13-7-12(11(16)6-10(13)15)17-14(4-2,8-18)9-19/h6-7,17-19H,3-5,8-9,16H2,1-2H3
InChIKeyGFVBGZDCGVNQFD-UHFFFAOYSA-N
XLogP1.74
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol
CID 107864587
3-(2-amino-4-fluoro-5-propoxyanilino)-2-hydroxypropanamide
CID 106166701
4-fluoro-1-N-hexan-3-yl-5-propoxybenzene-1,2-diamine
CID 63592455
4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine
CID 83005171
4-fluoro-1-N-(2-methylcyclopentyl)-5-propoxybenzene-1,2-diamine
CID 63592295
3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide
CID 63591924
4-butoxy-5-fluorobenzene-1,2-diamine
CID 170437526
2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845823
1-N-(2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592569
4-fluoro-1-N-[(2-fluorophenyl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592209
2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845644
1-N-(3-ethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 64748812

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol?
The IUPAC name of 2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol (CID 107864615) is 2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol is CCCOc1cc(NC(CC)(CO)CO)c(N)cc1F.
What is the InChIKey of 2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol?
The InChIKey is GFVBGZDCGVNQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O3/c1-3-5-20-13-7-12(11(16)6-10(13)15)17-14(4-2,8-18)9-19/h6-7,17-19H,3-5,8-9,16H2,1-2H3.
What are the key properties of 2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol?
2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol has a molecular weight of 286.35 g/mol, XLogP of 1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol is sourced from PubChem (CID 107864615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).