3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile

C16H21N3 — CID 64536221

IUPAC3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile
SMILESN#CC(CNC1CCN2CCCC12)c1ccccc1
InChIInChI=1S/C16H21N3/c17-11-14(13-5-2-1-3-6-13)12-18-15-8-10-19-9-4-7-16(15)19/h1-3,5-6,14-16,18H,4,7-10,12H2
InChIKeyWIVMSMAHUYVXLZ-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.12
Rot. Bonds4

About 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile

3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile (PubChem CID 64536221) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile
PubChem CID64536221
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile
SMILESN#CC(CNC1CCN2CCCC12)c1ccccc1
InChIInChI=1S/C16H21N3/c17-11-14(13-5-2-1-3-6-13)12-18-15-8-10-19-9-4-7-16(15)19/h1-3,5-6,14-16,18H,4,7-10,12H2
InChIKeyWIVMSMAHUYVXLZ-UHFFFAOYSA-N
XLogP2.12
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile?
The IUPAC name of 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile (CID 64536221) is 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile is N#CC(CNC1CCN2CCCC12)c1ccccc1.
What is the InChIKey of 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile?
The InChIKey is WIVMSMAHUYVXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-11-14(13-5-2-1-3-6-13)12-18-15-8-10-19-9-4-7-16(15)19/h1-3,5-6,14-16,18H,4,7-10,12H2.
What are the key properties of 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile?
3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile has a molecular weight of 255.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-phenylpropanenitrile is sourced from PubChem (CID 64536221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).