methyl 4-amino-2-bromo-5-propylbenzoate

C11H14BrNO2 — CID 166893041

IUPACmethyl 4-amino-2-bromo-5-propylbenzoate
SMILESCCCc1cc(C(=O)OC)c(Br)cc1N
InChIInChI=1S/C11H14BrNO2/c1-3-4-7-5-8(11(14)15-2)9(12)6-10(7)13/h5-6H,3-4,13H2,1-2H3
InChIKeyMUBRCNYBSJDAID-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.77
Rot. Bonds3

About methyl 4-amino-2-bromo-5-propylbenzoate

methyl 4-amino-2-bromo-5-propylbenzoate (PubChem CID 166893041) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is methyl 4-amino-2-bromo-5-propylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-bromo-5-propylbenzoate
PubChem CID166893041
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namemethyl 4-amino-2-bromo-5-propylbenzoate
SMILESCCCc1cc(C(=O)OC)c(Br)cc1N
InChIInChI=1S/C11H14BrNO2/c1-3-4-7-5-8(11(14)15-2)9(12)6-10(7)13/h5-6H,3-4,13H2,1-2H3
InChIKeyMUBRCNYBSJDAID-UHFFFAOYSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.77
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

methyl 2-bromo-4-fluoro-5-(hydroxymethyl)benzoate
CID 118186621
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
methyl 2-bromo-5-butoxy-4-methylbenzoate
CID 170777712
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate
CID 90219737
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-amino-5-(4-propylanilino)benzoate
CID 63425762
methane;methyl 2-propylbenzoate
CID 167647144
methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate
CID 14925170

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-bromo-5-propylbenzoate?
The IUPAC name of methyl 4-amino-2-bromo-5-propylbenzoate (CID 166893041) is methyl 4-amino-2-bromo-5-propylbenzoate.
What is the SMILES notation for methyl 4-amino-2-bromo-5-propylbenzoate?
The canonical SMILES for methyl 4-amino-2-bromo-5-propylbenzoate is CCCc1cc(C(=O)OC)c(Br)cc1N.
What is the InChIKey of methyl 4-amino-2-bromo-5-propylbenzoate?
The InChIKey is MUBRCNYBSJDAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-3-4-7-5-8(11(14)15-2)9(12)6-10(7)13/h5-6H,3-4,13H2,1-2H3.
What are the key properties of methyl 4-amino-2-bromo-5-propylbenzoate?
methyl 4-amino-2-bromo-5-propylbenzoate has a molecular weight of 272.14 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-bromo-5-propylbenzoate is sourced from PubChem (CID 166893041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).