propan-2-yl 2-amino-3-bromo-5-methylbenzoate

C11H14BrNO2 — CID 60835807

IUPACpropan-2-yl 2-amino-3-bromo-5-methylbenzoate
SMILESCc1cc(Br)c(N)c(C(=O)OC(C)C)c1
InChIInChI=1S/C11H14BrNO2/c1-6(2)15-11(14)8-4-7(3)5-9(12)10(8)13/h4-6H,13H2,1-3H3
InChIKeyATXJPOUXOOBWNA-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.90
Rot. Bonds2

About propan-2-yl 2-amino-3-bromo-5-methylbenzoate

propan-2-yl 2-amino-3-bromo-5-methylbenzoate (PubChem CID 60835807) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is propan-2-yl 2-amino-3-bromo-5-methylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-3-bromo-5-methylbenzoate
PubChem CID60835807
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namepropan-2-yl 2-amino-3-bromo-5-methylbenzoate
SMILESCc1cc(Br)c(N)c(C(=O)OC(C)C)c1
InChIInChI=1S/C11H14BrNO2/c1-6(2)15-11(14)8-4-7(3)5-9(12)10(8)13/h4-6H,13H2,1-3H3
InChIKeyATXJPOUXOOBWNA-UHFFFAOYSA-N
XLogP2.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.90
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

propan-2-yl 2-amino-3-fluoro-5-methylbenzoate
CID 60835805
propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate
CID 107367808
2-amino-3-bromo-5-methylbenzoic acid
CID 2774400
propan-2-yl 2-amino-3-(2-methoxyethoxy)-5-methylbenzoate
CID 60856722
butan-2-yl 2-amino-3,5-dimethylbenzoate
CID 63112676
propan-2-yl 2-amino-3-chloro-5-fluorobenzoate
CID 60837142
butan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 78997849
1-phenylethyl 2-amino-3,5-dibromobenzoate
CID 63541389
2-amino-3-bromo-N-cyclopropyl-5-methylbenzamide
CID 170699654
propan-2-yl 2-amino-3-methyl-5-phenoxybenzoate
CID 63897464
1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 81443238
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-3-bromo-5-methylbenzoate?
The IUPAC name of propan-2-yl 2-amino-3-bromo-5-methylbenzoate (CID 60835807) is propan-2-yl 2-amino-3-bromo-5-methylbenzoate.
What is the SMILES notation for propan-2-yl 2-amino-3-bromo-5-methylbenzoate?
The canonical SMILES for propan-2-yl 2-amino-3-bromo-5-methylbenzoate is Cc1cc(Br)c(N)c(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-amino-3-bromo-5-methylbenzoate?
The InChIKey is ATXJPOUXOOBWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-6(2)15-11(14)8-4-7(3)5-9(12)10(8)13/h4-6H,13H2,1-3H3.
What are the key properties of propan-2-yl 2-amino-3-bromo-5-methylbenzoate?
propan-2-yl 2-amino-3-bromo-5-methylbenzoate has a molecular weight of 272.14 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-3-bromo-5-methylbenzoate is sourced from PubChem (CID 60835807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).