1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile

C15H19N3 — CID 82852829

IUPAC1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile
SMILESCc1ccc(NC2(C#N)CCN3CCCC32)cc1
InChIInChI=1S/C15H19N3/c1-12-4-6-13(7-5-12)17-15(11-16)8-10-18-9-2-3-14(15)18/h4-7,14,17H,2-3,8-10H2,1H3
InChIKeyWUYRHLXXYRZKAY-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.54
Rot. Bonds2

About 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile

1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile (PubChem CID 82852829) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile.

Molecular Properties

Compound Name1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile
PubChem CID82852829
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile
SMILESCc1ccc(NC2(C#N)CCN3CCCC32)cc1
InChIInChI=1S/C15H19N3/c1-12-4-6-13(7-5-12)17-15(11-16)8-10-18-9-2-3-14(15)18/h4-7,14,17H,2-3,8-10H2,1H3
InChIKeyWUYRHLXXYRZKAY-UHFFFAOYSA-N
XLogP2.54
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile?
The IUPAC name of 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile (CID 82852829) is 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile.
What is the SMILES notation for 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile?
The canonical SMILES for 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile is Cc1ccc(NC2(C#N)CCN3CCCC32)cc1.
What is the InChIKey of 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile?
The InChIKey is WUYRHLXXYRZKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-12-4-6-13(7-5-12)17-15(11-16)8-10-18-9-2-3-14(15)18/h4-7,14,17H,2-3,8-10H2,1H3.
What are the key properties of 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile?
1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile has a molecular weight of 241.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile is sourced from PubChem (CID 82852829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).