4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile

C16H23N3 — CID 65251141

IUPAC4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1CC(CCN)c2ccccc21
InChIInChI=1S/C16H23N3/c1-16(2,12-18)8-10-19-11-13(7-9-17)14-5-3-4-6-15(14)19/h3-6,13H,7-11,17H2,1-2H3
InChIKeyYNRVNBWYXNGGGQ-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.88
Rot. Bonds5

About 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile

4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile (PubChem CID 65251141) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile
PubChem CID65251141
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1CC(CCN)c2ccccc21
InChIInChI=1S/C16H23N3/c1-16(2,12-18)8-10-19-11-13(7-9-17)14-5-3-4-6-15(14)19/h3-6,13H,7-11,17H2,1-2H3
InChIKeyYNRVNBWYXNGGGQ-UHFFFAOYSA-N
XLogP2.88
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile (CID 65251141) is 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCN1CC(CCN)c2ccccc21.
What is the InChIKey of 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile?
The InChIKey is YNRVNBWYXNGGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-16(2,12-18)8-10-19-11-13(7-9-17)14-5-3-4-6-15(14)19/h3-6,13H,7-11,17H2,1-2H3.
What are the key properties of 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile?
4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile has a molecular weight of 257.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65251141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).