3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one

C14H20FN3O — CID 103590704

IUPAC3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(NCCC(=O)N2CCCC2)c(N)cc1F
InChIInChI=1S/C14H20FN3O/c1-10-8-13(12(16)9-11(10)15)17-5-4-14(19)18-6-2-3-7-18/h8-9,17H,2-7,16H2,1H3
InChIKeyJAMBJYJXSKNGAM-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.14
Rot. Bonds4

About 3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one

3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 103590704) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID103590704
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(NCCC(=O)N2CCCC2)c(N)cc1F
InChIInChI=1S/C14H20FN3O/c1-10-8-13(12(16)9-11(10)15)17-5-4-14(19)18-6-2-3-7-18/h8-9,17H,2-7,16H2,1H3
InChIKeyJAMBJYJXSKNGAM-UHFFFAOYSA-N
XLogP2.14
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-4-fluoro-5-methylanilino)propanamide
CID 103589966
ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
CID 103590466
3-(2,5-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013832
1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone
CID 103585764
3-amino-5-fluoro-4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 115597811
3-(2,3-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013836
2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 113405855
2-(2-amino-4-fluoro-5-methylanilino)ethanesulfonamide
CID 103589964
3-(2,6-difluoroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013409
3-(2,4-dichloroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013396
1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one
CID 109033510
4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine
CID 103590744

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one (CID 103590704) is 3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one is Cc1cc(NCCC(=O)N2CCCC2)c(N)cc1F.
What is the InChIKey of 3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JAMBJYJXSKNGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-10-8-13(12(16)9-11(10)15)17-5-4-14(19)18-6-2-3-7-18/h8-9,17H,2-7,16H2,1H3.
What are the key properties of 3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one?
3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 265.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 103590704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).