2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile

C15H19N3 — CID 10490308

IUPAC2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile
SMILESN#Cc1ccccc1NCC12CCCN1CCC2
InChIInChI=1S/C15H19N3/c16-11-13-5-1-2-6-14(13)17-12-15-7-3-9-18(15)10-4-8-15/h1-2,5-6,17H,3-4,7-10,12H2
InChIKeyXZMQUGAUYLWRPG-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.60
Rot. Bonds3

About 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile

2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile (PubChem CID 10490308) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile
PubChem CID10490308
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile
SMILESN#Cc1ccccc1NCC12CCCN1CCC2
InChIInChI=1S/C15H19N3/c16-11-13-5-1-2-6-14(13)17-12-15-7-3-9-18(15)10-4-8-15/h1-2,5-6,17H,3-4,7-10,12H2
InChIKeyXZMQUGAUYLWRPG-UHFFFAOYSA-N
XLogP2.60
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile?
The IUPAC name of 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile (CID 10490308) is 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile?
The canonical SMILES for 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile is N#Cc1ccccc1NCC12CCCN1CCC2.
What is the InChIKey of 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile?
The InChIKey is XZMQUGAUYLWRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c16-11-13-5-1-2-6-14(13)17-12-15-7-3-9-18(15)10-4-8-15/h1-2,5-6,17H,3-4,7-10,12H2.
What are the key properties of 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile?
2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile has a molecular weight of 241.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile is sourced from PubChem (CID 10490308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).