4-methylpentan-2-yl 2-amino-5-bromobenzoate

C13H18BrNO2 — CID 63540447

IUPAC4-methylpentan-2-yl 2-amino-5-bromobenzoate
SMILESCC(C)CC(C)OC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H18BrNO2/c1-8(2)6-9(3)17-13(16)11-7-10(14)4-5-12(11)15/h4-5,7-9H,6,15H2,1-3H3
InChIKeyKURICKOTJIVCED-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.62
Rot. Bonds4

About 4-methylpentan-2-yl 2-amino-5-bromobenzoate

4-methylpentan-2-yl 2-amino-5-bromobenzoate (PubChem CID 63540447) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2-amino-5-bromobenzoate
PubChem CID63540447
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-methylpentan-2-yl 2-amino-5-bromobenzoate
SMILESCC(C)CC(C)OC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H18BrNO2/c1-8(2)6-9(3)17-13(16)11-7-10(14)4-5-12(11)15/h4-5,7-9H,6,15H2,1-3H3
InChIKeyKURICKOTJIVCED-UHFFFAOYSA-N
XLogP3.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-ethoxypropan-2-yl 2-amino-5-bromobenzoate
CID 103489075
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
4-methylpentan-2-yl 4-amino-3-methylbenzoate
CID 61278819
1-ethoxypropan-2-yl 2-amino-4-bromobenzoate
CID 103488997
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149206
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149241
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149266
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 40954545
butan-2-yl 2-amino-5-(trifluoromethyl)benzoate
CID 66270108
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149283

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2-amino-5-bromobenzoate?
The IUPAC name of 4-methylpentan-2-yl 2-amino-5-bromobenzoate (CID 63540447) is 4-methylpentan-2-yl 2-amino-5-bromobenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 2-amino-5-bromobenzoate?
The canonical SMILES for 4-methylpentan-2-yl 2-amino-5-bromobenzoate is CC(C)CC(C)OC(=O)c1cc(Br)ccc1N.
What is the InChIKey of 4-methylpentan-2-yl 2-amino-5-bromobenzoate?
The InChIKey is KURICKOTJIVCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8(2)6-9(3)17-13(16)11-7-10(14)4-5-12(11)15/h4-5,7-9H,6,15H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 2-amino-5-bromobenzoate?
4-methylpentan-2-yl 2-amino-5-bromobenzoate has a molecular weight of 300.20 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2-amino-5-bromobenzoate is sourced from PubChem (CID 63540447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).