2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid

C13H13BrN2O2 — CID 106535952

IUPAC2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid
SMILESCCC(Nc1nccc2c(Br)cccc12)C(=O)O
InChIInChI=1S/C13H13BrN2O2/c1-2-11(13(17)18)16-12-9-4-3-5-10(14)8(9)6-7-15-12/h3-7,11H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyXWLUAFXTFJLYFF-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.27
Rot. Bonds4

About 2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid

2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid (PubChem CID 106535952) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid
PubChem CID106535952
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid
SMILESCCC(Nc1nccc2c(Br)cccc12)C(=O)O
InChIInChI=1S/C13H13BrN2O2/c1-2-11(13(17)18)16-12-9-4-3-5-10(14)8(9)6-7-15-12/h3-7,11H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyXWLUAFXTFJLYFF-UHFFFAOYSA-N
XLogP3.27
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate
CID 106541901
2-[(5-bromoisoquinolin-1-yl)amino]propanamide
CID 106537590
2-(2,6-dibromoanilino)butanoic acid
CID 107597732
5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine
CID 106542700
1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine
CID 106540633
2-N-(5-bromoisoquinolin-1-yl)pentane-1,2-diamine
CID 106540738
2-[(3-bromo-2-pyridinyl)amino]hexanoic acid
CID 122060294
4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid
CID 106536504
5-bromoisoquinoline-1-carboxylic acid
CID 71303705
2-[(3-bromo-2-pyridinyl)amino]-N-methylbutanamide
CID 164664153
2-[(6-bromoquinazolin-4-yl)amino]butanoic acid
CID 2787397
5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
CID 106538805

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid?
The IUPAC name of 2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid (CID 106535952) is 2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid?
The canonical SMILES for 2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid is CCC(Nc1nccc2c(Br)cccc12)C(=O)O.
What is the InChIKey of 2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid?
The InChIKey is XWLUAFXTFJLYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-2-11(13(17)18)16-12-9-4-3-5-10(14)8(9)6-7-15-12/h3-7,11H,2H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid?
2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid has a molecular weight of 309.16 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid is sourced from PubChem (CID 106535952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).