[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate

C17H15BrClNO3 — CID 46618829

IUPAC[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCC(OC(=O)c1cccc(Br)c1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H15BrClNO3/c1-11(23-17(22)12-6-4-7-14(18)9-12)16(21)20-10-13-5-2-3-8-15(13)19/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyHIXILJWENDEHLF-UHFFFAOYSA-N
MW396.67 g/mol
LogP3.96
Rot. Bonds5

About [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate (PubChem CID 46618829) has the molecular formula C17H15BrClNO3 and a molecular weight of 396.67 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
PubChem CID46618829
Molecular FormulaC17H15BrClNO3
Molecular Weight396.67 g/mol
Exact Mass394.99
IUPAC Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCC(OC(=O)c1cccc(Br)c1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H15BrClNO3/c1-11(23-17(22)12-6-4-7-14(18)9-12)16(21)20-10-13-5-2-3-8-15(13)19/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyHIXILJWENDEHLF-UHFFFAOYSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 40726871
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate
CID 55417735
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate
CID 7959943
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383453
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 46630031
[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709084
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46517207
3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide
CID 54791604
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972668
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101172

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate?
The IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate (CID 46618829) is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate.
What is the SMILES notation for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate?
The canonical SMILES for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate is CC(OC(=O)c1cccc(Br)c1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate?
The InChIKey is HIXILJWENDEHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO3/c1-11(23-17(22)12-6-4-7-14(18)9-12)16(21)20-10-13-5-2-3-8-15(13)19/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate?
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate has a molecular weight of 396.67 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate is sourced from PubChem (CID 46618829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).