[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate

C17H16BrNO3 — CID 2428771

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO3/c1-12-2-4-13(5-3-12)10-19-16(20)11-22-17(21)14-6-8-15(18)9-7-14/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyFXNWOXDLQQMCNJ-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.23
Rot. Bonds5

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate (PubChem CID 2428771) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate
PubChem CID2428771
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO3/c1-12-2-4-13(5-3-12)10-19-16(20)11-22-17(21)14-6-8-15(18)9-7-14/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyFXNWOXDLQQMCNJ-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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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate (CID 2428771) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate is Cc1ccc(CNC(=O)COC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is FXNWOXDLQQMCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-12-2-4-13(5-3-12)10-19-16(20)11-22-17(21)14-6-8-15(18)9-7-14/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate 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-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 2428771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).