2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile

C14H16N4 — CID 143800390

IUPAC2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile
SMILES[H]/N=C(\C)CCN(CCC#N)c1ccccc1C#N
InChIInChI=1S/C14H16N4/c1-12(17)7-10-18(9-4-8-15)14-6-3-2-5-13(14)11-16/h2-3,5-6,17H,4,7,9-10H2,1H3/b17-12+
InChIKeyQUOXIRQEIIRWQV-SFQUDFHCSA-N
MW240.31 g/mol
LogP2.71
Rot. Bonds6

About 2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile

2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile (PubChem CID 143800390) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile
PubChem CID143800390
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile
SMILES[H]/N=C(\C)CCN(CCC#N)c1ccccc1C#N
InChIInChI=1S/C14H16N4/c1-12(17)7-10-18(9-4-8-15)14-6-3-2-5-13(14)11-16/h2-3,5-6,17H,4,7,9-10H2,1H3/b17-12+
InChIKeyQUOXIRQEIIRWQV-SFQUDFHCSA-N
XLogP2.71
TPSA74.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile?
The IUPAC name of 2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile (CID 143800390) is 2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile.
What is the SMILES notation for 2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile?
The canonical SMILES for 2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile is [H]/N=C(\C)CCN(CCC#N)c1ccccc1C#N.
What is the InChIKey of 2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile?
The InChIKey is QUOXIRQEIIRWQV-SFQUDFHCSA-N. The full InChI is InChI=1S/C14H16N4/c1-12(17)7-10-18(9-4-8-15)14-6-3-2-5-13(14)11-16/h2-3,5-6,17H,4,7,9-10H2,1H3/b17-12+.
What are the key properties of 2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile?
2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile is sourced from PubChem (CID 143800390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).