2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide

C12H18FN3O — CID 43443776

IUPAC2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide
SMILESCN(CC(=O)N(C)C)Cc1cc(F)ccc1N
InChIInChI=1S/C12H18FN3O/c1-15(2)12(17)8-16(3)7-9-6-10(13)4-5-11(9)14/h4-6H,7-8,14H2,1-3H3
InChIKeyDIOJMYPKTWHWRN-UHFFFAOYSA-N
MW239.29 g/mol
LogP0.93
Rot. Bonds4

About 2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide

2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide (PubChem CID 43443776) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide
PubChem CID43443776
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide
SMILESCN(CC(=O)N(C)C)Cc1cc(F)ccc1N
InChIInChI=1S/C12H18FN3O/c1-15(2)12(17)8-16(3)7-9-6-10(13)4-5-11(9)14/h4-6H,7-8,14H2,1-3H3
InChIKeyDIOJMYPKTWHWRN-UHFFFAOYSA-N
XLogP0.93
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(dimethylamino)methyl]-4-fluoroaniline
CID 43443724
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N,N-diethylacetamide
CID 64770089
3-amino-4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzamide
CID 43376086
4-fluoro-2-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 43443766
2-[4-fluoro-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide
CID 43375135
2-[(3-amino-4-hydroxyphenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43376088
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluoroaniline
CID 61414831
2-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]-N,N-dimethylacetamide
CID 103947530
4-fluoro-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059061
N-[(2-amino-5-fluorophenyl)methyl]-N,2,4-trimethylaniline
CID 62001809
4-fluoro-2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]aniline
CID 54945465
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide
CID 64769499

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide (CID 43443776) is 2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide is CN(CC(=O)N(C)C)Cc1cc(F)ccc1N.
What is the InChIKey of 2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide?
The InChIKey is DIOJMYPKTWHWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-15(2)12(17)8-16(3)7-9-6-10(13)4-5-11(9)14/h4-6H,7-8,14H2,1-3H3.
What are the key properties of 2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide?
2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 239.29 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 43443776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).