N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide

C13H15N3O — CID 178186310

IUPACN'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide
SMILESCC(C)c1ccc2ccnc(/C(N)=N/O)c2c1
InChIInChI=1S/C13H15N3O/c1-8(2)10-4-3-9-5-6-15-12(11(9)7-10)13(14)16-17/h3-8,17H,1-2H3,(H2,14,16)
InChIKeyBUMLWHZWYNHVJA-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.45
Rot. Bonds2

About N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide

N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide (PubChem CID 178186310) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide
PubChem CID178186310
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide
SMILESCC(C)c1ccc2ccnc(/C(N)=N/O)c2c1
InChIInChI=1S/C13H15N3O/c1-8(2)10-4-3-9-5-6-15-12(11(9)7-10)13(14)16-17/h3-8,17H,1-2H3,(H2,14,16)
InChIKeyBUMLWHZWYNHVJA-UHFFFAOYSA-N
XLogP2.45
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide
CID 137085329
3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid
CID 82577899
2-N',3-N'-dihydroxypyrazine-2,3-dicarboximidamide
CID 135525948
N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide
CID 136907170
1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline
CID 118074690
5,6-dichloro-N'-hydroxyisoquinoline-1-carboximidamide
CID 137085334
5-chloro-N'-hydroxyisoquinoline-1-carboximidamide
CID 137085301
3-(4-butan-2-ylphenoxy)-N'-hydroxypyridine-2-carboximidamide
CID 136809913
N'-(methylamino)-4-propan-2-ylpyridine-2-carboximidamide
CID 142419706
1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline
CID 166878735
ethane;3-methyl-6-propan-2-ylphenanthrene
CID 145088146
2-amino-N'-hydroxy-5-propan-2-ylpyridine-3-carboximidamide
CID 132590744

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide?
The IUPAC name of N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide (CID 178186310) is N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide.
What is the SMILES notation for N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide?
The canonical SMILES for N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide is CC(C)c1ccc2ccnc(/C(N)=N/O)c2c1.
What is the InChIKey of N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide?
The InChIKey is BUMLWHZWYNHVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-8(2)10-4-3-9-5-6-15-12(11(9)7-10)13(14)16-17/h3-8,17H,1-2H3,(H2,14,16).
What are the key properties of N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide?
N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide has a molecular weight of 229.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide is sourced from PubChem (CID 178186310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).