N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide

C13H18BrFN2O — CID 81002137

IUPACN-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H18BrFN2O/c1-9(2)13(18)17-6-5-16-8-10-3-4-11(14)12(15)7-10/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyOZRQOAMLFJGSLZ-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.45
Rot. Bonds6

About N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide

N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide (PubChem CID 81002137) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
PubChem CID81002137
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC NameN-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H18BrFN2O/c1-9(2)13(18)17-6-5-16-8-10-3-4-11(14)12(15)7-10/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyOZRQOAMLFJGSLZ-UHFFFAOYSA-N
XLogP2.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide
CID 113409631
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 103608711
2-[(4-bromo-3-fluorophenyl)methylamino]-N-methylpropanamide
CID 81002150
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115702492
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 81436285
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea
CID 83111406
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
CID 112606293
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115702494
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81002997

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide (CID 81002137) is N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide?
The InChIKey is OZRQOAMLFJGSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-9(2)13(18)17-6-5-16-8-10-3-4-11(14)12(15)7-10/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide?
N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide has a molecular weight of 317.20 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 81002137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).