propyl 2-amino-5-bromo-4-methoxybenzoate

C11H14BrNO3 — CID 79401743

IUPACpropyl 2-amino-5-bromo-4-methoxybenzoate
SMILESCCCOC(=O)c1cc(Br)c(OC)cc1N
InChIInChI=1S/C11H14BrNO3/c1-3-4-16-11(14)7-5-8(12)10(15-2)6-9(7)13/h5-6H,3-4,13H2,1-2H3
InChIKeyOOEMCJPLIVFRNP-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.61
Rot. Bonds4

About propyl 2-amino-5-bromo-4-methoxybenzoate

propyl 2-amino-5-bromo-4-methoxybenzoate (PubChem CID 79401743) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is propyl 2-amino-5-bromo-4-methoxybenzoate.

Molecular Properties

Compound Namepropyl 2-amino-5-bromo-4-methoxybenzoate
PubChem CID79401743
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Namepropyl 2-amino-5-bromo-4-methoxybenzoate
SMILESCCCOC(=O)c1cc(Br)c(OC)cc1N
InChIInChI=1S/C11H14BrNO3/c1-3-4-16-11(14)7-5-8(12)10(15-2)6-9(7)13/h5-6H,3-4,13H2,1-2H3
InChIKeyOOEMCJPLIVFRNP-UHFFFAOYSA-N
XLogP2.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 2-amino-5-bromo-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 2-amino-5-methoxybenzoate
CID 60837149
2-amino-5-bromo-4-methoxy-N-methylbenzamide
CID 167259236
(E)-2-amino-1-(2-amino-5-bromo-4-methoxyphenyl)ethenol
CID 165123379
prop-2-enyl 2-amino-4,5-dimethoxybenzoate
CID 19432548
propyl 5-fluoro-2-methoxybenzoate
CID 78846828
propyl 2-amino-5-propan-2-ylbenzoate
CID 60835483
ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
CID 23033019
[4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate
CID 63890602
propyl 2-amino-4-chlorobenzoate
CID 28690133
dipropyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139812006
propyl 2-methoxy-4-propylbenzoate
CID 175548133
propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-5-bromo-4-methoxybenzoate?
The IUPAC name of propyl 2-amino-5-bromo-4-methoxybenzoate (CID 79401743) is propyl 2-amino-5-bromo-4-methoxybenzoate.
What is the SMILES notation for propyl 2-amino-5-bromo-4-methoxybenzoate?
The canonical SMILES for propyl 2-amino-5-bromo-4-methoxybenzoate is CCCOC(=O)c1cc(Br)c(OC)cc1N.
What is the InChIKey of propyl 2-amino-5-bromo-4-methoxybenzoate?
The InChIKey is OOEMCJPLIVFRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-3-4-16-11(14)7-5-8(12)10(15-2)6-9(7)13/h5-6H,3-4,13H2,1-2H3.
What are the key properties of propyl 2-amino-5-bromo-4-methoxybenzoate?
propyl 2-amino-5-bromo-4-methoxybenzoate has a molecular weight of 288.14 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-5-bromo-4-methoxybenzoate is sourced from PubChem (CID 79401743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).