2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile

C16H21N3 — CID 22400728

IUPAC2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile
SMILESCCN(c1ccccc1C#N)C12CCCN1CCC2
InChIInChI=1S/C16H21N3/c1-2-19(15-8-4-3-7-14(15)13-17)16-9-5-11-18(16)12-6-10-16/h3-4,7-8H,2,5-6,9-12H2,1H3
InChIKeyBLGRBGPTTLOKER-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.97
Rot. Bonds3

About 2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile

2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile (PubChem CID 22400728) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile
PubChem CID22400728
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile
SMILESCCN(c1ccccc1C#N)C12CCCN1CCC2
InChIInChI=1S/C16H21N3/c1-2-19(15-8-4-3-7-14(15)13-17)16-9-5-11-18(16)12-6-10-16/h3-4,7-8H,2,5-6,9-12H2,1H3
InChIKeyBLGRBGPTTLOKER-UHFFFAOYSA-N
XLogP2.97
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile?
The IUPAC name of 2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile (CID 22400728) is 2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile.
What is the SMILES notation for 2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile?
The canonical SMILES for 2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile is CCN(c1ccccc1C#N)C12CCCN1CCC2.
What is the InChIKey of 2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile?
The InChIKey is BLGRBGPTTLOKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-2-19(15-8-4-3-7-14(15)13-17)16-9-5-11-18(16)12-6-10-16/h3-4,7-8H,2,5-6,9-12H2,1H3.
What are the key properties of 2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile?
2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)amino]benzonitrile is sourced from PubChem (CID 22400728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).