4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile

C20H20N2O — CID 143029799

IUPAC4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile
SMILESCCC1(CCN)C=C(c2ccc(C#N)cc2)c2ccccc2O1
InChIInChI=1S/C20H20N2O/c1-2-20(11-12-21)13-18(16-9-7-15(14-22)8-10-16)17-5-3-4-6-19(17)23-20/h3-10,13H,2,11-12,21H2,1H3
InChIKeyWBAHGBSEICPPSI-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.88
Rot. Bonds4

About 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile

4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile (PubChem CID 143029799) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile
PubChem CID143029799
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile
SMILESCCC1(CCN)C=C(c2ccc(C#N)cc2)c2ccccc2O1
InChIInChI=1S/C20H20N2O/c1-2-20(11-12-21)13-18(16-9-7-15(14-22)8-10-16)17-5-3-4-6-19(17)23-20/h3-10,13H,2,11-12,21H2,1H3
InChIKeyWBAHGBSEICPPSI-UHFFFAOYSA-N
XLogP3.88
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile?
The IUPAC name of 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile (CID 143029799) is 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile is CCC1(CCN)C=C(c2ccc(C#N)cc2)c2ccccc2O1.
What is the InChIKey of 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile?
The InChIKey is WBAHGBSEICPPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-2-20(11-12-21)13-18(16-9-7-15(14-22)8-10-16)17-5-3-4-6-19(17)23-20/h3-10,13H,2,11-12,21H2,1H3.
What are the key properties of 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile?
4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile has a molecular weight of 304.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile is sourced from PubChem (CID 143029799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).