[2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate

C14H18BrNO3 — CID 171345712

IUPAC[2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate
SMILESCc1c(Br)cccc1C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C14H18BrNO3/c1-9-10(6-5-7-11(9)15)13(18)19-8-12(17)16-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyIQFJXKFPCBCOSJ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.83
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate

[2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate (PubChem CID 171345712) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate
PubChem CID171345712
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate
SMILESCc1c(Br)cccc1C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C14H18BrNO3/c1-9-10(6-5-7-11(9)15)13(18)19-8-12(17)16-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyIQFJXKFPCBCOSJ-UHFFFAOYSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate (CID 171345712) is [2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate is Cc1c(Br)cccc1C(=O)OCC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate?
The InChIKey is IQFJXKFPCBCOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-10(6-5-7-11(9)15)13(18)19-8-12(17)16-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate?
[2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate has a molecular weight of 328.21 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 3-bromo-2-methylbenzoate is sourced from PubChem (CID 171345712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).