3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate

C13H18BrNO3 — CID 107873820

IUPAC3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
SMILESCCOCCCOC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H18BrNO3/c1-3-17-5-4-6-18-13(16)11-7-10(14)8-12(15)9(11)2/h7-8H,3-6,15H2,1-2H3
InChIKeyDFNGIGPIQGNIFJ-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.92
Rot. Bonds6

About 3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate

3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107873820) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Name3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
PubChem CID107873820
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
SMILESCCOCCCOC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H18BrNO3/c1-3-17-5-4-6-18-13(16)11-7-10(14)8-12(15)9(11)2/h7-8H,3-6,15H2,1-2H3
InChIKeyDFNGIGPIQGNIFJ-UHFFFAOYSA-N
XLogP2.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate 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

2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761
3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide
CID 114011315
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
CID 114011476
(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873717
(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873852
2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873699
1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873905
5-bromo-2-(3-ethoxypropoxy)-3-methylaniline
CID 79844337
pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873634
(3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873811
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
2-ethoxyethyl 2-amino-3,5-dimethylbenzoate
CID 55178460

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of 3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate (CID 107873820) is 3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for 3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for 3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate is CCOCCCOC(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is DFNGIGPIQGNIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-17-5-4-6-18-13(16)11-7-10(14)8-12(15)9(11)2/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate?
3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 316.20 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107873820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).