2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide

C12H18FN3O — CID 64769499

IUPAC2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)Cc1cc(F)ccc1CN
InChIInChI=1S/C12H18FN3O/c1-15-12(17)8-16(2)7-10-5-11(13)4-3-9(10)6-14/h3-5H,6-8,14H2,1-2H3,(H,15,17)
InChIKeyBBSHDOOUBWWDIM-UHFFFAOYSA-N
MW239.29 g/mol
LogP0.46
Rot. Bonds5

About 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide

2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide (PubChem CID 64769499) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide
PubChem CID64769499
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)Cc1cc(F)ccc1CN
InChIInChI=1S/C12H18FN3O/c1-15-12(17)8-16(2)7-10-5-11(13)4-3-9(10)6-14/h3-5H,6-8,14H2,1-2H3,(H,15,17)
InChIKeyBBSHDOOUBWWDIM-UHFFFAOYSA-N
XLogP0.46
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide
CID 107878095
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N,N-diethylacetamide
CID 64770089
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 64770262
[4-fluoro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64769510
2-[(2-hydroxy-4-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 82977637
3-amino-4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzamide
CID 43376075
2-[(2-aminophenyl)methyl-methylamino]-N-methylacetamide
CID 43374465
2-[[2-(2,5-difluorophenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680875
ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate
CID 63380921
2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43443776
2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide
CID 114481737
2-[[2-(aminomethyl)-4-fluorophenyl]methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 63289211

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide (CID 64769499) is 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide is CNC(=O)CN(C)Cc1cc(F)ccc1CN.
What is the InChIKey of 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide?
The InChIKey is BBSHDOOUBWWDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-15-12(17)8-16(2)7-10-5-11(13)4-3-9(10)6-14/h3-5H,6-8,14H2,1-2H3,(H,15,17).
What are the key properties of 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide?
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide has a molecular weight of 239.29 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 64769499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).