3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile

C22H26N2O — CID 53387717

IUPAC3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile
SMILESCC1(C)CC(CCNc2cccc(C#N)c2)(c2ccccc2)CCO1
InChIInChI=1S/C22H26N2O/c1-21(2)17-22(12-14-25-21,19-8-4-3-5-9-19)11-13-24-20-10-6-7-18(15-20)16-23/h3-10,15,24H,11-14,17H2,1-2H3
InChIKeyLUMXAIMCGVJWLI-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.89
Rot. Bonds5

About 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile

3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile (PubChem CID 53387717) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile
PubChem CID53387717
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile
SMILESCC1(C)CC(CCNc2cccc(C#N)c2)(c2ccccc2)CCO1
InChIInChI=1S/C22H26N2O/c1-21(2)17-22(12-14-25-21,19-8-4-3-5-9-19)11-13-24-20-10-6-7-18(15-20)16-23/h3-10,15,24H,11-14,17H2,1-2H3
InChIKeyLUMXAIMCGVJWLI-UHFFFAOYSA-N
XLogP4.89
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile?
The IUPAC name of 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile (CID 53387717) is 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile is CC1(C)CC(CCNc2cccc(C#N)c2)(c2ccccc2)CCO1.
What is the InChIKey of 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile?
The InChIKey is LUMXAIMCGVJWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-21(2)17-22(12-14-25-21,19-8-4-3-5-9-19)11-13-24-20-10-6-7-18(15-20)16-23/h3-10,15,24H,11-14,17H2,1-2H3.
What are the key properties of 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile?
3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile has a molecular weight of 334.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 53387717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).