2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide

C12H18FN3O — CID 107878095

IUPAC2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)Cc1ccc(F)c(CN)c1
InChIInChI=1S/C12H18FN3O/c1-15-12(17)8-16(2)7-9-3-4-11(13)10(5-9)6-14/h3-5H,6-8,14H2,1-2H3,(H,15,17)
InChIKeyYJXXPHDEONYXNB-UHFFFAOYSA-N
MW239.29 g/mol
LogP0.46
Rot. Bonds5

About 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide

2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide (PubChem CID 107878095) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide
PubChem CID107878095
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)Cc1ccc(F)c(CN)c1
InChIInChI=1S/C12H18FN3O/c1-15-12(17)8-16(2)7-9-3-4-11(13)10(5-9)6-14/h3-5H,6-8,14H2,1-2H3,(H,15,17)
InChIKeyYJXXPHDEONYXNB-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-ethylacetamide
CID 114011952
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 107878631
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide
CID 64769499
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N,N-diethylacetamide
CID 107878250
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-propylamino]-N,N-dimethylacetamide
CID 107878275
2-[(3-chloro-4-hydroxyphenyl)methyl-methylamino]-N-methylacetamide
CID 82977249
[2-fluoro-5-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]methanamine
CID 114011948
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,2-dimethylprop-2-en-1-amine
CID 107455650
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 114011973
2-[[3-(aminomethyl)-4-methoxyphenyl]methyl-methylamino]-N-propan-2-ylacetamide
CID 65338614
2-[[2-(2,5-difluorophenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680875
methyl 2-[[5-(aminomethyl)-2-fluorophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63382910

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide (CID 107878095) is 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide is CNC(=O)CN(C)Cc1ccc(F)c(CN)c1.
What is the InChIKey of 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide?
The InChIKey is YJXXPHDEONYXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-15-12(17)8-16(2)7-9-3-4-11(13)10(5-9)6-14/h3-5H,6-8,14H2,1-2H3,(H,15,17).
What are the key properties of 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide?
2-[[3-(aminomethyl)-4-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-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 107878095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).