3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide

C13H20FN3O2 — CID 63591924

IUPAC3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide
SMILESCCCOc1cc(NCCC(=O)NC)c(N)cc1F
InChIInChI=1S/C13H20FN3O2/c1-3-6-19-12-8-11(10(15)7-9(12)14)17-5-4-13(18)16-2/h7-8,17H,3-6,15H2,1-2H3,(H,16,18)
InChIKeyORGYWBONNNEWNY-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.74
Rot. Bonds7

About 3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide

3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide (PubChem CID 63591924) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide
PubChem CID63591924
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide
SMILESCCCOc1cc(NCCC(=O)NC)c(N)cc1F
InChIInChI=1S/C13H20FN3O2/c1-3-6-19-12-8-11(10(15)7-9(12)14)17-5-4-13(18)16-2/h7-8,17H,3-6,15H2,1-2H3,(H,16,18)
InChIKeyORGYWBONNNEWNY-UHFFFAOYSA-N
XLogP1.74
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-5-ethoxy-4-fluoroanilino)propanamide
CID 63594462
3-(2-amino-4-fluoro-5-propoxyanilino)-2-hydroxypropanamide
CID 106166701
4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine
CID 80684848
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 115566269
4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine
CID 63594479
2-(2-amino-4-fluoro-5-propoxyanilino)-N-ethyl-N-methylpropanamide
CID 103106731
4-fluoro-1-N-[(2-fluorophenyl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592209
4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 63594299
2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol
CID 107864615
4-ethoxy-5-fluoro-2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 63593234
4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 63591947
4-fluoro-1-N-hexan-3-yl-5-propoxybenzene-1,2-diamine
CID 63592455

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide?
The IUPAC name of 3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide (CID 63591924) is 3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide.
What is the SMILES notation for 3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide?
The canonical SMILES for 3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide is CCCOc1cc(NCCC(=O)NC)c(N)cc1F.
What is the InChIKey of 3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide?
The InChIKey is ORGYWBONNNEWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-3-6-19-12-8-11(10(15)7-9(12)14)17-5-4-13(18)16-2/h7-8,17H,3-6,15H2,1-2H3,(H,16,18).
What are the key properties of 3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide?
3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide has a molecular weight of 269.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide is sourced from PubChem (CID 63591924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).