3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile

C13H17N3 — CID 117012971

IUPAC3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile
SMILESCCc1ccc(N2CCC(N)(C#N)C2)cc1
InChIInChI=1S/C13H17N3/c1-2-11-3-5-12(6-4-11)16-8-7-13(15,9-14)10-16/h3-6H,2,7-8,10,15H2,1H3
InChIKeyGBCQPNULPMSUDV-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.68
Rot. Bonds2

About 3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile

3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile (PubChem CID 117012971) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile
PubChem CID117012971
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile
SMILESCCc1ccc(N2CCC(N)(C#N)C2)cc1
InChIInChI=1S/C13H17N3/c1-2-11-3-5-12(6-4-11)16-8-7-13(15,9-14)10-16/h3-6H,2,7-8,10,15H2,1H3
InChIKeyGBCQPNULPMSUDV-UHFFFAOYSA-N
XLogP1.68
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile (CID 117012971) is 3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile is CCc1ccc(N2CCC(N)(C#N)C2)cc1.
What is the InChIKey of 3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile?
The InChIKey is GBCQPNULPMSUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-2-11-3-5-12(6-4-11)16-8-7-13(15,9-14)10-16/h3-6H,2,7-8,10,15H2,1H3.
What are the key properties of 3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile?
3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 117012971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).