[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate

C19H20BrNO3 — CID 71820762

IUPAC[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C19H20BrNO3/c1-13(2)14-7-9-15(10-8-14)19(23)24-12-18(22)21-11-16-5-3-4-6-17(16)20/h3-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyMCLFVTBZCLUNSV-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.05
Rot. Bonds6

About [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate

[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 71820762) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID71820762
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C19H20BrNO3/c1-13(2)14-7-9-15(10-8-14)19(23)24-12-18(22)21-11-16-5-3-4-6-17(16)20/h3-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyMCLFVTBZCLUNSV-UHFFFAOYSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 71820721
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 50929658
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
CID 46860420
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 71823351
ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate
CID 172883068
[2-(2-methoxyethylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2505375
3-amino-N-[(2-bromophenyl)methyl]butanamide
CID 61402410
[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671283
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 50929762
2-(4-aminophenoxy)-N-[(2-bromophenyl)methyl]acetamide
CID 61401671
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580848
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate (CID 71820762) is [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(=O)NCc2ccccc2Br)cc1.
What is the InChIKey of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is MCLFVTBZCLUNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-13(2)14-7-9-15(10-8-14)19(23)24-12-18(22)21-11-16-5-3-4-6-17(16)20/h3-10,13H,11-12H2,1-2H3,(H,21,22).
What are the key properties of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 390.28 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 71820762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).