N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide

C11H15N3O — CID 148548233

IUPACN-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide
SMILES[H]/N=C/N(O)N1CCc2ccccc2C1C
InChIInChI=1S/C11H15N3O/c1-9-11-5-3-2-4-10(11)6-7-13(9)14(15)8-12/h2-5,8-9,12,15H,6-7H2,1H3/b12-8+
InChIKeyGEZJWQBBPNIQOI-XYOKQWHBSA-N
MW205.26 g/mol
LogP1.82
Rot. Bonds2

About N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide

N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide (PubChem CID 148548233) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide.

Molecular Properties

Compound NameN-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide
PubChem CID148548233
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC NameN-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide
SMILES[H]/N=C/N(O)N1CCc2ccccc2C1C
InChIInChI=1S/C11H15N3O/c1-9-11-5-3-2-4-10(11)6-7-13(9)14(15)8-12/h2-5,8-9,12,15H,6-7H2,1H3/b12-8+
InChIKeyGEZJWQBBPNIQOI-XYOKQWHBSA-N
XLogP1.82
TPSA50.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.82
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide?
The IUPAC name of N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide (CID 148548233) is N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide.
What is the SMILES notation for N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide?
The canonical SMILES for N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide is [H]/N=C/N(O)N1CCc2ccccc2C1C.
What is the InChIKey of N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide?
The InChIKey is GEZJWQBBPNIQOI-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H15N3O/c1-9-11-5-3-2-4-10(11)6-7-13(9)14(15)8-12/h2-5,8-9,12,15H,6-7H2,1H3/b12-8+.
What are the key properties of N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide?
N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide has a molecular weight of 205.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanimidamide is sourced from PubChem (CID 148548233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).