3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide

C12H16BrFN2O — CID 115154295

IUPAC3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
SMILESCC(N)CC(=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H16BrFN2O/c1-8(15)5-12(17)16(2)7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7,15H2,1-2H3
InChIKeyLBOSXEGAVVGVJU-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.28
Rot. Bonds4

About 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide

3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide (PubChem CID 115154295) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
PubChem CID115154295
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC Name3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
SMILESCC(N)CC(=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H16BrFN2O/c1-8(15)5-12(17)16(2)7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7,15H2,1-2H3
InChIKeyLBOSXEGAVVGVJU-UHFFFAOYSA-N
XLogP2.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid
CID 115181116
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
3-amino-N-[(2,4-difluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 119703011
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,3-dimethylpentanamide
CID 119764798
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-piperidin-4-ylbutanamide;hydrochloride
CID 119764793
2-(3-bromo-4-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylacetamide
CID 55885893
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115180686
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154702
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 115155762
(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide
CID 166372216
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanamide
CID 60947450

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide?
The IUPAC name of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide (CID 115154295) is 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide is CC(N)CC(=O)N(C)Cc1cc(Br)ccc1F.
What is the InChIKey of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide?
The InChIKey is LBOSXEGAVVGVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-8(15)5-12(17)16(2)7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7,15H2,1-2H3.
What are the key properties of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide?
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide has a molecular weight of 303.18 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 115154295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).