methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate

C11H15BrN2O2 — CID 138039827

IUPACmethyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate
SMILESCOC(=O)CCCNc1ncc(C)cc1Br
InChIInChI=1S/C11H15BrN2O2/c1-8-6-9(12)11(14-7-8)13-5-3-4-10(15)16-2/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyCSPAXCUZZXKAFZ-UHFFFAOYSA-N
MW287.16 g/mol
LogP2.52
Rot. Bonds5

About methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate

methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate (PubChem CID 138039827) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate
PubChem CID138039827
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Namemethyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate
SMILESCOC(=O)CCCNc1ncc(C)cc1Br
InChIInChI=1S/C11H15BrN2O2/c1-8-6-9(12)11(14-7-8)13-5-3-4-10(15)16-2/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyCSPAXCUZZXKAFZ-UHFFFAOYSA-N
XLogP2.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate?
The IUPAC name of methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate (CID 138039827) is methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate?
The canonical SMILES for methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate is COC(=O)CCCNc1ncc(C)cc1Br.
What is the InChIKey of methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate?
The InChIKey is CSPAXCUZZXKAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-8-6-9(12)11(14-7-8)13-5-3-4-10(15)16-2/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate?
methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate has a molecular weight of 287.16 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]butanoate is sourced from PubChem (CID 138039827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).