(2-amino-3-methylbutyl) 2-bromobenzoate

C12H16BrNO2 — CID 137352717

IUPAC(2-amino-3-methylbutyl) 2-bromobenzoate
SMILESCC(C)C(N)COC(=O)c1ccccc1Br
InChIInChI=1S/C12H16BrNO2/c1-8(2)11(14)7-16-12(15)9-5-3-4-6-10(9)13/h3-6,8,11H,7,14H2,1-2H3
InChIKeyXWORSYUTXMDOKZ-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.59
Rot. Bonds4

About (2-amino-3-methylbutyl) 2-bromobenzoate

(2-amino-3-methylbutyl) 2-bromobenzoate (PubChem CID 137352717) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is (2-amino-3-methylbutyl) 2-bromobenzoate.

Molecular Properties

Compound Name(2-amino-3-methylbutyl) 2-bromobenzoate
PubChem CID137352717
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name(2-amino-3-methylbutyl) 2-bromobenzoate
SMILESCC(C)C(N)COC(=O)c1ccccc1Br
InChIInChI=1S/C12H16BrNO2/c1-8(2)11(14)7-16-12(15)9-5-3-4-6-10(9)13/h3-6,8,11H,7,14H2,1-2H3
InChIKeyXWORSYUTXMDOKZ-UHFFFAOYSA-N
XLogP2.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methylbutyl) 2-bromobenzoate?
The IUPAC name of (2-amino-3-methylbutyl) 2-bromobenzoate (CID 137352717) is (2-amino-3-methylbutyl) 2-bromobenzoate.
What is the SMILES notation for (2-amino-3-methylbutyl) 2-bromobenzoate?
The canonical SMILES for (2-amino-3-methylbutyl) 2-bromobenzoate is CC(C)C(N)COC(=O)c1ccccc1Br.
What is the InChIKey of (2-amino-3-methylbutyl) 2-bromobenzoate?
The InChIKey is XWORSYUTXMDOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8(2)11(14)7-16-12(15)9-5-3-4-6-10(9)13/h3-6,8,11H,7,14H2,1-2H3.
What are the key properties of (2-amino-3-methylbutyl) 2-bromobenzoate?
(2-amino-3-methylbutyl) 2-bromobenzoate has a molecular weight of 286.17 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methylbutyl) 2-bromobenzoate is sourced from PubChem (CID 137352717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).