[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate

C17H16BrNO3 — CID 46860420

IUPAC[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)NCc1ccccc1Br
InChIInChI=1S/C17H16BrNO3/c1-12-6-2-4-8-14(12)17(21)22-11-16(20)19-10-13-7-3-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyZDRNAYLPUKIRIA-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.23
Rot. Bonds5

About [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate

[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate (PubChem CID 46860420) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
PubChem CID46860420
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)NCc1ccccc1Br
InChIInChI=1S/C17H16BrNO3/c1-12-6-2-4-8-14(12)17(21)22-11-16(20)19-10-13-7-3-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyZDRNAYLPUKIRIA-UHFFFAOYSA-N
XLogP3.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.23
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] 5-chloro-2-methoxybenzoate
CID 50929762
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203446
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344823
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 71820762
[2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
CID 46860409
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 50929658
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18201736
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203339
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2624351
2-ethoxy-N-[(2-methylphenyl)methyl]acetamide
CID 60646213
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346662

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate?
The IUPAC name of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate (CID 46860420) is [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate.
What is the SMILES notation for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate?
The canonical SMILES for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate is Cc1ccccc1C(=O)OCC(=O)NCc1ccccc1Br.
What is the InChIKey of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate?
The InChIKey is ZDRNAYLPUKIRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-12-6-2-4-8-14(12)17(21)22-11-16(20)19-10-13-7-3-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate?
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate has a molecular weight of 362.22 g/mol, XLogP of 3.23, 5 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] 2-methylbenzoate is sourced from PubChem (CID 46860420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).