N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide

C13H18BrFN2O — CID 115155762

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide
SMILESCNCCCC(=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2O/c1-16-7-3-4-13(18)17(2)9-10-8-11(14)5-6-12(10)15/h5-6,8,16H,3-4,7,9H2,1-2H3
InChIKeyXYGNQVKRCFSNNH-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.55
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide (PubChem CID 115155762) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide
PubChem CID115155762
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide
SMILESCNCCCC(=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2O/c1-16-7-3-4-13(18)17(2)9-10-8-11(14)5-6-12(10)15/h5-6,8,16H,3-4,7,9H2,1-2H3
InChIKeyXYGNQVKRCFSNNH-UHFFFAOYSA-N
XLogP2.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
N-[(2-bromophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 54869193
N'-[(5-bromo-2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374438
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154702
N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 55580584
3-(benzenesulfonamido)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide
CID 55580381
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115183075
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019134
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005406
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
CID 115154295
2-(3-bromo-4-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylacetamide
CID 55885893

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide (CID 115155762) is N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide is CNCCCC(=O)N(C)Cc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide?
The InChIKey is XYGNQVKRCFSNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-16-7-3-4-13(18)17(2)9-10-8-11(14)5-6-12(10)15/h5-6,8,16H,3-4,7,9H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide has a molecular weight of 317.20 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide is sourced from PubChem (CID 115155762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).