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

C13H18BrFN2O — CID 43221804

IUPAC2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrFN2O/c1-3-6-16-13(18)9(2)17-8-10-4-5-12(15)11(14)7-10/h4-5,7,9,17H,3,6,8H2,1-2H3,(H,16,18)
InChIKeyQCCDNCIZCUEFAC-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.59
Rot. Bonds6

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

2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide (PubChem CID 43221804) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide
PubChem CID43221804
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrFN2O/c1-3-6-16-13(18)9(2)17-8-10-4-5-12(15)11(14)7-10/h4-5,7,9,17H,3,6,8H2,1-2H3,(H,16,18)
InChIKeyQCCDNCIZCUEFAC-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-4-methylphenyl)methylamino]-N-propylpropanamide
CID 60702818
2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
N-propyl-2-[(3,4,5-trifluorophenyl)methylamino]propanamide
CID 63050518
2-[(2-bromo-4-chlorophenyl)methylamino]-N-propylpropanamide
CID 81495089
2-[(3-chloro-5-fluorophenyl)methylamino]-N-propylpropanamide
CID 114452378
(2S,3S)-2-[(3-bromo-4-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 120510431
2-[(4-iodophenyl)methylamino]-N-propylpropanamide
CID 65477779
2-[(4-bromo-3-fluorophenyl)methylamino]-N-methylpropanamide
CID 81002150
2-[(4-bromo-3-methylphenyl)methylamino]-N-ethylpropanamide
CID 66471990
2-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124785
N-[(3-bromo-4-fluorophenyl)methyl]propanamide
CID 91448069

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide (CID 43221804) is 2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide is CCCNC(=O)C(C)NCc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide?
The InChIKey is QCCDNCIZCUEFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-3-6-16-13(18)9(2)17-8-10-4-5-12(15)11(14)7-10/h4-5,7,9,17H,3,6,8H2,1-2H3,(H,16,18).
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide?
2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide has a molecular weight of 317.20 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide is sourced from PubChem (CID 43221804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).