3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide

C13H15BrN4O — CID 106537032

IUPAC3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CC/C(N)=N/O)c1nccc2c(Br)cccc12
InChIInChI=1S/C13H15BrN4O/c1-18(8-6-12(15)17-19)13-10-3-2-4-11(14)9(10)5-7-16-13/h2-5,7,19H,6,8H2,1H3,(H2,15,17)
InChIKeyLTUWPTNXGCLNCK-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.57
Rot. Bonds4

About 3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide

3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide (PubChem CID 106537032) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide
PubChem CID106537032
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CC/C(N)=N/O)c1nccc2c(Br)cccc12
InChIInChI=1S/C13H15BrN4O/c1-18(8-6-12(15)17-19)13-10-3-2-4-11(14)9(10)5-7-16-13/h2-5,7,19H,6,8H2,1H3,(H2,15,17)
InChIKeyLTUWPTNXGCLNCK-UHFFFAOYSA-N
XLogP2.57
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 106537048
3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide
CID 106537064
N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide
CID 106537033
3-[(3-bromo-2-pyridinyl)-ethylamino]-N'-hydroxypropanimidamide
CID 76910453
3-[(5-bromopyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide
CID 77126226
N'-hydroxy-3-[methyl(pyrazolo[1,5-a]pyrazin-4-yl)amino]propanimidamide
CID 104730261
3-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]-N'-hydroxypropanimidamide
CID 104979865
3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide
CID 61373156
N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine
CID 106542301
N'-hydroxy-3-[methyl(pyridin-4-yl)amino]propanimidamide
CID 43186264
5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine
CID 106542837
2-[(5-bromoisoquinolin-1-yl)-butylamino]ethanol
CID 106541425

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide (CID 106537032) is 3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide is CN(CC/C(N)=N/O)c1nccc2c(Br)cccc12.
What is the InChIKey of 3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide?
The InChIKey is LTUWPTNXGCLNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-18(8-6-12(15)17-19)13-10-3-2-4-11(14)9(10)5-7-16-13/h2-5,7,19H,6,8H2,1H3,(H2,15,17).
What are the key properties of 3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide?
3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide has a molecular weight of 323.19 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 106537032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).