3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide

C12H17F2N3O — CID 106914423

IUPAC3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1c(F)cc(CN)cc1F
InChIInChI=1S/C12H17F2N3O/c1-16-11(18)3-4-17(2)12-9(13)5-8(7-15)6-10(12)14/h5-6H,3-4,7,15H2,1-2H3,(H,16,18)
InChIKeyVOFSLABBEBUGSA-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.00
Rot. Bonds5

About 3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide

3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide (PubChem CID 106914423) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide
PubChem CID106914423
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1c(F)cc(CN)cc1F
InChIInChI=1S/C12H17F2N3O/c1-16-11(18)3-4-17(2)12-9(13)5-8(7-15)6-10(12)14/h5-6H,3-4,7,15H2,1-2H3,(H,16,18)
InChIKeyVOFSLABBEBUGSA-UHFFFAOYSA-N
XLogP1.00
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(aminomethyl)-3-fluoro-N-methylanilino]-N-methylpropanamide
CID 106914418
3-[[5-(aminomethyl)-2-pyridinyl]-methylamino]-N-methylpropanamide
CID 106914441
2-[4-(aminomethyl)-2,6-difluorophenoxy]-N-methylacetamide
CID 79886402
3-[[5-(aminomethyl)pyrazin-2-yl]-methylamino]-N-methylpropanamide
CID 106914421
2-[3-(aminomethyl)-5-fluoro-N-methylanilino]-N-methylacetamide
CID 102813438
3-[2-(aminomethyl)-5-chloro-N-methylanilino]-N-methylpropanamide
CID 106914437
4-(aminomethyl)-2,6-difluoro-N-methylbenzamide
CID 130594863
3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide
CID 106916716
3-[2-aminoethyl(methyl)amino]-N-methylpropanamide
CID 58105370
methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917729
3-[(5-aminopyrimidin-2-yl)-methylamino]-N-methylpropanamide
CID 106914145
3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]-N-methylpropanamide
CID 106916351

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide?
The IUPAC name of 3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide (CID 106914423) is 3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide.
What is the SMILES notation for 3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide?
The canonical SMILES for 3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide is CNC(=O)CCN(C)c1c(F)cc(CN)cc1F.
What is the InChIKey of 3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide?
The InChIKey is VOFSLABBEBUGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-16-11(18)3-4-17(2)12-9(13)5-8(7-15)6-10(12)14/h5-6H,3-4,7,15H2,1-2H3,(H,16,18).
What are the key properties of 3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide?
3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide has a molecular weight of 257.28 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide is sourced from PubChem (CID 106914423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).