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

C22H26N2O — CID 143029798

IUPAC4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane
SMILESCC.CCC1(CCN)C=C(c2ccc(C#N)cc2)c2ccccc2O1
InChIInChI=1S/C20H20N2O.C2H6/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;1-2/h3-10,13H,2,11-12,21H2,1H3;1-2H3
InChIKeyWWBQPCULPZHDAX-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.91
Rot. Bonds4

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

4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane (PubChem CID 143029798) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane.

Molecular Properties

Compound Name4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane
PubChem CID143029798
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane
SMILESCC.CCC1(CCN)C=C(c2ccc(C#N)cc2)c2ccccc2O1
InChIInChI=1S/C20H20N2O.C2H6/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;1-2/h3-10,13H,2,11-12,21H2,1H3;1-2H3
InChIKeyWWBQPCULPZHDAX-UHFFFAOYSA-N
XLogP4.91
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile
CID 143029799
tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674488
5-(2,2-dipropylchromen-4-yl)pyridine-2-carboxylic acid
CID 143642746
3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile
CID 59674314
4-[2-(4-aminobutoxy)phenyl]benzonitrile
CID 150280795
2,2-dimethyl-4-pyridin-4-ylchromene-6-carbonitrile
CID 15681331
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-(2-pentylphenyl)benzonitrile
CID 69050973
4-methylbenzonitrile;N-methyl-N-propylpropan-1-amine
CID 142886824
4-(1'-methylspiro[chromene-2,4'-piperidine]-4-yl)aniline
CID 143642595
2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]ethanamine
CID 11955546
4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile
CID 146495138

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane?
The IUPAC name of 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane (CID 143029798) is 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane.
What is the SMILES notation for 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane?
The canonical SMILES for 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane is CC.CCC1(CCN)C=C(c2ccc(C#N)cc2)c2ccccc2O1.
What is the InChIKey of 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane?
The InChIKey is WWBQPCULPZHDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O.C2H6/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;1-2/h3-10,13H,2,11-12,21H2,1H3;1-2H3.
What are the key properties of 4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane?
4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile;ethane has a molecular weight of 334.46 g/mol, XLogP of 4.91, 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;ethane is sourced from PubChem (CID 143029798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).