2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile

C15H18N4O — CID 65341146

IUPAC2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCCc2nccn2C)cc1C#N
InChIInChI=1S/C15H18N4O/c1-19-8-7-18-15(19)5-6-17-11-12-3-4-14(20-2)13(9-12)10-16/h3-4,7-9,17H,5-6,11H2,1-2H3
InChIKeyOKJSGTZJBMEMGK-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.63
Rot. Bonds6

About 2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile

2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile (PubChem CID 65341146) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile
PubChem CID65341146
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCCc2nccn2C)cc1C#N
InChIInChI=1S/C15H18N4O/c1-19-8-7-18-15(19)5-6-17-11-12-3-4-14(20-2)13(9-12)10-16/h3-4,7-9,17H,5-6,11H2,1-2H3
InChIKeyOKJSGTZJBMEMGK-UHFFFAOYSA-N
XLogP1.63
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile (CID 65341146) is 2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile is COc1ccc(CNCCc2nccn2C)cc1C#N.
What is the InChIKey of 2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile?
The InChIKey is OKJSGTZJBMEMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-19-8-7-18-15(19)5-6-17-11-12-3-4-14(20-2)13(9-12)10-16/h3-4,7-9,17H,5-6,11H2,1-2H3.
What are the key properties of 2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile?
2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile has a molecular weight of 270.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 65341146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).