2-[(5-bromoisoquinolin-1-yl)amino]propanamide

C12H12BrN3O — CID 106537590

IUPAC2-[(5-bromoisoquinolin-1-yl)amino]propanamide
SMILESCC(Nc1nccc2c(Br)cccc12)C(N)=O
InChIInChI=1S/C12H12BrN3O/c1-7(11(14)17)16-12-9-3-2-4-10(13)8(9)5-6-15-12/h2-7H,1H3,(H2,14,17)(H,15,16)
InChIKeyCVAOTNDENIBUSZ-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.28
Rot. Bonds3

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

2-[(5-bromoisoquinolin-1-yl)amino]propanamide (PubChem CID 106537590) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-[(5-bromoisoquinolin-1-yl)amino]propanamide.

Molecular Properties

Compound Name2-[(5-bromoisoquinolin-1-yl)amino]propanamide
PubChem CID106537590
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name2-[(5-bromoisoquinolin-1-yl)amino]propanamide
SMILESCC(Nc1nccc2c(Br)cccc12)C(N)=O
InChIInChI=1S/C12H12BrN3O/c1-7(11(14)17)16-12-9-3-2-4-10(13)8(9)5-6-15-12/h2-7H,1H3,(H2,14,17)(H,15,16)
InChIKeyCVAOTNDENIBUSZ-UHFFFAOYSA-N
XLogP2.28
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.28
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]butanoic acid
CID 106535952
5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine
CID 106542700
N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine
CID 106541086
1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid
CID 82571117
2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine
CID 106543589
2-N-(5-bromoisoquinolin-1-yl)pentane-1,2-diamine
CID 106540738
5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
CID 106238554
5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
CID 106538805
1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine
CID 106540633
N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine
CID 106543454
1-N-(5-bromoisoquinolin-1-yl)-4-methylpentane-1,2-diamine
CID 107159352

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromoisoquinolin-1-yl)amino]propanamide?
The IUPAC name of 2-[(5-bromoisoquinolin-1-yl)amino]propanamide (CID 106537590) is 2-[(5-bromoisoquinolin-1-yl)amino]propanamide.
What is the SMILES notation for 2-[(5-bromoisoquinolin-1-yl)amino]propanamide?
The canonical SMILES for 2-[(5-bromoisoquinolin-1-yl)amino]propanamide is CC(Nc1nccc2c(Br)cccc12)C(N)=O.
What is the InChIKey of 2-[(5-bromoisoquinolin-1-yl)amino]propanamide?
The InChIKey is CVAOTNDENIBUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-7(11(14)17)16-12-9-3-2-4-10(13)8(9)5-6-15-12/h2-7H,1H3,(H2,14,17)(H,15,16).
What are the key properties of 2-[(5-bromoisoquinolin-1-yl)amino]propanamide?
2-[(5-bromoisoquinolin-1-yl)amino]propanamide has a molecular weight of 294.15 g/mol, XLogP of 2.28, 3 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]propanamide is sourced from PubChem (CID 106537590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).