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

C11H16BrN3O2 — CID 91500720

IUPAC2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate
SMILESCCCC(=O)OCCNc1ncc(Br)cc1N
InChIInChI=1S/C11H16BrN3O2/c1-2-3-10(16)17-5-4-14-11-9(13)6-8(12)7-15-11/h6-7H,2-5,13H2,1H3,(H,14,15)
InChIKeyJIBKVOLWMWAACN-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.18
Rot. Bonds6

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

2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate (PubChem CID 91500720) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate.

Molecular Properties

Compound Name2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate
PubChem CID91500720
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate
SMILESCCCC(=O)OCCNc1ncc(Br)cc1N
InChIInChI=1S/C11H16BrN3O2/c1-2-3-10(16)17-5-4-14-11-9(13)6-8(12)7-15-11/h6-7H,2-5,13H2,1H3,(H,14,15)
InChIKeyJIBKVOLWMWAACN-UHFFFAOYSA-N
XLogP2.18
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate?
The IUPAC name of 2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate (CID 91500720) is 2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate.
What is the SMILES notation for 2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate?
The canonical SMILES for 2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate is CCCC(=O)OCCNc1ncc(Br)cc1N.
What is the InChIKey of 2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate?
The InChIKey is JIBKVOLWMWAACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-2-3-10(16)17-5-4-14-11-9(13)6-8(12)7-15-11/h6-7H,2-5,13H2,1H3,(H,14,15).
What are the key properties of 2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate?
2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate has a molecular weight of 302.17 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl butanoate is sourced from PubChem (CID 91500720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).