[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate

C17H16BrNO3 — CID 4613859

IUPAC[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-11-7-9-13(10-8-11)19-16(20)12(2)22-17(21)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3,(H,19,20)
InChIKeyIJRURRYITWIOTP-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.94
Rot. Bonds4

About [1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate

[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate (PubChem CID 4613859) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
PubChem CID4613859
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-11-7-9-13(10-8-11)19-16(20)12(2)22-17(21)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3,(H,19,20)
InChIKeyIJRURRYITWIOTP-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476764
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718055
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 3557338
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2534576
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 2691678
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623941
2-(2-bromophenoxy)-N-(4-methylphenyl)propanamide
CID 112777983
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate (CID 4613859) is [1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate.
What is the SMILES notation for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The canonical SMILES for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The InChIKey is IJRURRYITWIOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-11-7-9-13(10-8-11)19-16(20)12(2)22-17(21)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3,(H,19,20).
What are the key properties of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate has a molecular weight of 362.22 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate is sourced from PubChem (CID 4613859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).