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

C13H20FN3O — CID 114011952

IUPAC2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)Cc1ccc(F)c(CN)c1
InChIInChI=1S/C13H20FN3O/c1-3-16-13(18)9-17(2)8-10-4-5-12(14)11(6-10)7-15/h4-6H,3,7-9,15H2,1-2H3,(H,16,18)
InChIKeyLSCYYSDQJCBUEK-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.85
Rot. Bonds6

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

2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide (PubChem CID 114011952) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide
PubChem CID114011952
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)Cc1ccc(F)c(CN)c1
InChIInChI=1S/C13H20FN3O/c1-3-16-13(18)9-17(2)8-10-4-5-12(14)11(6-10)7-15/h4-6H,3,7-9,15H2,1-2H3,(H,16,18)
InChIKeyLSCYYSDQJCBUEK-UHFFFAOYSA-N
XLogP0.85
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.85
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-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 107878631
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N,N-diethylacetamide
CID 107878250
2-[(3,5-difluoro-4-hydroxyphenyl)methyl-methylamino]-N-ethylacetamide
CID 82978666
N-ethyl-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 78791355
2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]-N-ethylacetamide
CID 8540987
2-[(2-amino-5-chlorophenyl)methyl-methylamino]-N-ethylacetamide
CID 79582319
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-propylamino]-N,N-dimethylacetamide
CID 107878275
N-ethyl-2-[(3-fluoro-2-hydroxyphenyl)methyl-methylamino]acetamide
CID 112616212
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide
CID 64769499
[2-fluoro-5-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]methanamine
CID 114011948
N-ethyl-2-[[3-(2-fluorophenyl)-2-oxopropyl]-methylamino]acetamide
CID 62036688

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide?
The IUPAC name of 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide (CID 114011952) is 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide is CCNC(=O)CN(C)Cc1ccc(F)c(CN)c1.
What is the InChIKey of 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide?
The InChIKey is LSCYYSDQJCBUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-3-16-13(18)9-17(2)8-10-4-5-12(14)11(6-10)7-15/h4-6H,3,7-9,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide?
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-ethylacetamide has a molecular weight of 253.32 g/mol, XLogP of 0.85, 6 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-ethylacetamide is sourced from PubChem (CID 114011952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).