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

C12H15BrFN3O2 — CID 47085281

IUPAC2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide
SMILESCC(C(=O)NC(N)=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFN3O2/c1-7(11(18)16-12(15)19)17(2)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3,(H3,15,16,18,19)
InChIKeyFCBZSMJSSFJSRT-UHFFFAOYSA-N
MW332.17 g/mol
LogP1.60
Rot. Bonds4

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

2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide (PubChem CID 47085281) has the molecular formula C12H15BrFN3O2 and a molecular weight of 332.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide
PubChem CID47085281
Molecular FormulaC12H15BrFN3O2
Molecular Weight332.17 g/mol
Exact Mass331.03
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide
SMILESCC(C(=O)NC(N)=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFN3O2/c1-7(11(18)16-12(15)19)17(2)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3,(H3,15,16,18,19)
InChIKeyFCBZSMJSSFJSRT-UHFFFAOYSA-N
XLogP1.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 8681047
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115180686
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
CID 115154295
N-(4-bromo-2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-methylamino]propanamide
CID 18094027
(2S)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(2-methylpropyl)propanamide
CID 52519987
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3-methylbutanamide
CID 61298886
2-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 134053978
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,3-dimethylpentanamide
CID 119764798
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
(2S)-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517815
2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
CID 122036688

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide (CID 47085281) is 2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide is CC(C(=O)NC(N)=O)N(C)Cc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide?
The InChIKey is FCBZSMJSSFJSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O2/c1-7(11(18)16-12(15)19)17(2)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3,(H3,15,16,18,19).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide?
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide has a molecular weight of 332.17 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide is sourced from PubChem (CID 47085281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).