3-bromo-N-but-3-yn-2-ylquinolin-8-amine

C13H11BrN2 — CID 116784222

IUPAC3-bromo-N-but-3-yn-2-ylquinolin-8-amine
SMILESC#CC(C)Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C13H11BrN2/c1-3-9(2)16-12-6-4-5-10-7-11(14)8-15-13(10)12/h1,4-9,16H,2H3
InChIKeyOKHUARSBSWBUDI-UHFFFAOYSA-N
MW275.15 g/mol
LogP3.43
Rot. Bonds2

About 3-bromo-N-but-3-yn-2-ylquinolin-8-amine

3-bromo-N-but-3-yn-2-ylquinolin-8-amine (PubChem CID 116784222) has the molecular formula C13H11BrN2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 3-bromo-N-but-3-yn-2-ylquinolin-8-amine.

Molecular Properties

Compound Name3-bromo-N-but-3-yn-2-ylquinolin-8-amine
PubChem CID116784222
Molecular FormulaC13H11BrN2
Molecular Weight275.15 g/mol
Exact Mass274.01
IUPAC Name3-bromo-N-but-3-yn-2-ylquinolin-8-amine
SMILESC#CC(C)Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C13H11BrN2/c1-3-9(2)16-12-6-4-5-10-7-11(14)8-15-13(10)12/h1,4-9,16H,2H3
InChIKeyOKHUARSBSWBUDI-UHFFFAOYSA-N
XLogP3.43
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-pentan-3-ylquinolin-8-amine
CID 116783436
3-bromo-N-(1-phenylethyl)quinolin-8-amine
CID 116783523
3-bromo-N-[1-(4-fluorophenyl)ethyl]quinolin-8-amine
CID 116783437
3-bromo-N-(1-pyridin-4-ylethyl)quinolin-8-amine
CID 116783273
3-bromo-N-(1-thiophen-2-ylethyl)quinolin-8-amine
CID 116783435
3-bromo-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]quinolin-8-amine
CID 116783492
ethyl 3-[(3-bromoquinolin-8-yl)amino]butanoate
CID 116784151
3-bromo-N-[1-(furan-2-yl)propyl]quinolin-8-amine
CID 116783292
3-bromo-N-phenylquinolin-8-amine
CID 86754991
N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide
CID 116784504
N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide
CID 116784396
ethyl 2-[(3-bromoquinolin-8-yl)amino]pentanoate
CID 116784288

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-but-3-yn-2-ylquinolin-8-amine?
The IUPAC name of 3-bromo-N-but-3-yn-2-ylquinolin-8-amine (CID 116784222) is 3-bromo-N-but-3-yn-2-ylquinolin-8-amine.
What is the SMILES notation for 3-bromo-N-but-3-yn-2-ylquinolin-8-amine?
The canonical SMILES for 3-bromo-N-but-3-yn-2-ylquinolin-8-amine is C#CC(C)Nc1cccc2cc(Br)cnc12.
What is the InChIKey of 3-bromo-N-but-3-yn-2-ylquinolin-8-amine?
The InChIKey is OKHUARSBSWBUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2/c1-3-9(2)16-12-6-4-5-10-7-11(14)8-15-13(10)12/h1,4-9,16H,2H3.
What are the key properties of 3-bromo-N-but-3-yn-2-ylquinolin-8-amine?
3-bromo-N-but-3-yn-2-ylquinolin-8-amine has a molecular weight of 275.15 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-but-3-yn-2-ylquinolin-8-amine is sourced from PubChem (CID 116784222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).