3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile

C15H18N4 — CID 106947873

IUPAC3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ccc2cnccc2c1N
InChIInChI=1S/C15H18N4/c1-3-19(10-11(2)8-16)14-5-4-12-9-18-7-6-13(12)15(14)17/h4-7,9,11H,3,10,17H2,1-2H3
InChIKeyTYEYFTBLFZMNSQ-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.80
Rot. Bonds4

About 3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile

3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile (PubChem CID 106947873) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile
PubChem CID106947873
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ccc2cnccc2c1N
InChIInChI=1S/C15H18N4/c1-3-19(10-11(2)8-16)14-5-4-12-9-18-7-6-13(12)15(14)17/h4-7,9,11H,3,10,17H2,1-2H3
InChIKeyTYEYFTBLFZMNSQ-UHFFFAOYSA-N
XLogP2.80
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile (CID 106947873) is 3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile is CCN(CC(C)C#N)c1ccc2cnccc2c1N.
What is the InChIKey of 3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile?
The InChIKey is TYEYFTBLFZMNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-3-19(10-11(2)8-16)14-5-4-12-9-18-7-6-13(12)15(14)17/h4-7,9,11H,3,10,17H2,1-2H3.
What are the key properties of 3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile?
3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile has a molecular weight of 254.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 106947873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).