1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole

C20H25N — CID 156578491

IUPAC1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole
SMILESCCC1c2ccccc2C(CC)N1CCc1ccccc1
InChIInChI=1S/C20H25N/c1-3-19-17-12-8-9-13-18(17)20(4-2)21(19)15-14-16-10-6-5-7-11-16/h5-13,19-20H,3-4,14-15H2,1-2H3
InChIKeyXQTHQCGGVVATOF-UHFFFAOYSA-N
MW279.43 g/mol
LogP5.15
Rot. Bonds5

About 1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole

1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole (PubChem CID 156578491) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole
PubChem CID156578491
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole
SMILESCCC1c2ccccc2C(CC)N1CCc1ccccc1
InChIInChI=1S/C20H25N/c1-3-19-17-12-8-9-13-18(17)20(4-2)21(19)15-14-16-10-6-5-7-11-16/h5-13,19-20H,3-4,14-15H2,1-2H3
InChIKeyXQTHQCGGVVATOF-UHFFFAOYSA-N
XLogP5.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4R)-4-ethyl-1-(2-phenylethyl)azetidin-2-one
CID 135071116
(1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 100959775
benzene;2-phenylethylbenzene
CID 18982764
(3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
CID 118951531
1-(2-phenylethyl)-4-propan-2-ylpiperidine
CID 18683008
propylbenzene tetraiodide
CID 23321652
propylbenzene;hydrobromide
CID 70024036
2-ethyl-4-(2-phenylethyl)morpholine
CID 59586000
[2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545249
N-methyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62740307
(2R,6S)-1-(2-phenylethyl)piperidine-2,6-dicarboxylic acid
CID 174568694
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CID 158652330

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole?
The IUPAC name of 1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole (CID 156578491) is 1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole.
What is the SMILES notation for 1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole?
The canonical SMILES for 1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole is CCC1c2ccccc2C(CC)N1CCc1ccccc1.
What is the InChIKey of 1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole?
The InChIKey is XQTHQCGGVVATOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N/c1-3-19-17-12-8-9-13-18(17)20(4-2)21(19)15-14-16-10-6-5-7-11-16/h5-13,19-20H,3-4,14-15H2,1-2H3.
What are the key properties of 1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole?
1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole has a molecular weight of 279.43 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole is sourced from PubChem (CID 156578491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).