3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide

C15H24FN3O — CID 106916716

IUPAC3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1ccc(CNC(C)C)cc1F
InChIInChI=1S/C15H24FN3O/c1-11(2)18-10-12-5-6-14(13(16)9-12)19(4)8-7-15(20)17-3/h5-6,9,11,18H,7-8,10H2,1-4H3,(H,17,20)
InChIKeyOLYROBBOWUIOBY-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.90
Rot. Bonds7

About 3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide

3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide (PubChem CID 106916716) has the molecular formula C15H24FN3O and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide
PubChem CID106916716
Molecular FormulaC15H24FN3O
Molecular Weight281.38 g/mol
Exact Mass281.19
IUPAC Name3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1ccc(CNC(C)C)cc1F
InChIInChI=1S/C15H24FN3O/c1-11(2)18-10-12-5-6-14(13(16)9-12)19(4)8-7-15(20)17-3/h5-6,9,11,18H,7-8,10H2,1-4H3,(H,17,20)
InChIKeyOLYROBBOWUIOBY-UHFFFAOYSA-N
XLogP1.90
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N,N-dimethylacetamide
CID 43375206
2-fluoro-N-methyl-N-(2-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
CID 43296099
3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84749807
3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84754711
2-[4-[(tert-butylamino)methyl]-2-fluoro-N-methylanilino]-N-methylacetamide
CID 63059492
3-[4-(hydroxymethyl)-N,2-dimethylanilino]-N-methylpropanamide
CID 106916334
3-[4-[(2-methoxyethylamino)methyl]-N,2-dimethylanilino]-N-methylpropanamide
CID 106916671
N-cyclopentyl-2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 43281747
2-fluoro-N,N-dimethyl-5-[(propan-2-ylamino)methyl]aniline
CID 84753813
3-[2-chloro-N-methyl-4-(propylaminomethyl)anilino]-N-methylpropanamide
CID 106916783
3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide
CID 106914423
3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide
CID 106916319

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide?
The IUPAC name of 3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide (CID 106916716) is 3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide.
What is the SMILES notation for 3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide?
The canonical SMILES for 3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide is CNC(=O)CCN(C)c1ccc(CNC(C)C)cc1F.
What is the InChIKey of 3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide?
The InChIKey is OLYROBBOWUIOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O/c1-11(2)18-10-12-5-6-14(13(16)9-12)19(4)8-7-15(20)17-3/h5-6,9,11,18H,7-8,10H2,1-4H3,(H,17,20).
What are the key properties of 3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide?
3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide has a molecular weight of 281.38 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide is sourced from PubChem (CID 106916716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).