1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine

C13H16BrN3 — CID 106540633

IUPAC1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine
SMILESCCC(N)CNc1nccc2c(Br)cccc12
InChIInChI=1S/C13H16BrN3/c1-2-9(15)8-17-13-11-4-3-5-12(14)10(11)6-7-16-13/h3-7,9H,2,8,15H2,1H3,(H,16,17)
InChIKeyXGYVCDYBMLRLRA-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.15
Rot. Bonds4

About 1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine

1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine (PubChem CID 106540633) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine
PubChem CID106540633
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine
SMILESCCC(N)CNc1nccc2c(Br)cccc12
InChIInChI=1S/C13H16BrN3/c1-2-9(15)8-17-13-11-4-3-5-12(14)10(11)6-7-16-13/h3-7,9H,2,8,15H2,1H3,(H,16,17)
InChIKeyXGYVCDYBMLRLRA-UHFFFAOYSA-N
XLogP3.15
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine
CID 106539446
2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine
CID 106543589
5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
CID 103847057
5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538482
N-(5-bromoisoquinolin-1-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911728
4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid
CID 106536504
3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol
CID 103888994
2-N-(5-bromoisoquinolin-1-yl)pentane-1,2-diamine
CID 106540738
2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid
CID 106535952
5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine
CID 106542700

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine?
The IUPAC name of 1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine (CID 106540633) is 1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine?
The canonical SMILES for 1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine is CCC(N)CNc1nccc2c(Br)cccc12.
What is the InChIKey of 1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine?
The InChIKey is XGYVCDYBMLRLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-2-9(15)8-17-13-11-4-3-5-12(14)10(11)6-7-16-13/h3-7,9H,2,8,15H2,1H3,(H,16,17).
What are the key properties of 1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine?
1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine has a molecular weight of 294.20 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine is sourced from PubChem (CID 106540633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).