4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid

C14H15BrN2O3 — CID 106536504

IUPAC4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid
SMILESCOC(CNc1nccc2c(Br)cccc12)CC(=O)O
InChIInChI=1S/C14H15BrN2O3/c1-20-9(7-13(18)19)8-17-14-11-3-2-4-12(15)10(11)5-6-16-14/h2-6,9H,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyWLSBOZODXWJRKU-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.90
Rot. Bonds6

About 4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid

4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid (PubChem CID 106536504) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid
PubChem CID106536504
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid
SMILESCOC(CNc1nccc2c(Br)cccc12)CC(=O)O
InChIInChI=1S/C14H15BrN2O3/c1-20-9(7-13(18)19)8-17-14-11-3-2-4-12(15)10(11)5-6-16-14/h2-6,9H,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyWLSBOZODXWJRKU-UHFFFAOYSA-N
XLogP2.90
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine
CID 106539446
1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine
CID 106540633
methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
CID 106541889
methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate
CID 106541901
1-N-(5-bromoisoquinolin-1-yl)-4-methylpentane-1,2-diamine
CID 107159352
N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine
CID 106543454
2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid
CID 106535952
5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
CID 113346423
5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
CID 103847031
3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol
CID 103888994
5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
CID 106238554
2-[(5-bromoisoquinolin-1-yl)amino]propanamide
CID 106537590

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid (CID 106536504) is 4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid is COC(CNc1nccc2c(Br)cccc12)CC(=O)O.
What is the InChIKey of 4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid?
The InChIKey is WLSBOZODXWJRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-20-9(7-13(18)19)8-17-14-11-3-2-4-12(15)10(11)5-6-16-14/h2-6,9H,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid?
4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid has a molecular weight of 339.19 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 106536504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).