ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile

C16H24N2 — CID 170761028

IUPACethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC.CCc1ccc(N2CCC(C)C2)cc1C#N
InChIInChI=1S/C14H18N2.C2H6/c1-3-12-4-5-14(8-13(12)9-15)16-7-6-11(2)10-16;1-2/h4-5,8,11H,3,6-7,10H2,1-2H3;1-2H3
InChIKeyCRUKTNRYLFXSPY-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.99
Rot. Bonds2

About ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile

ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile (PubChem CID 170761028) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Nameethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile
PubChem CID170761028
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Nameethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC.CCc1ccc(N2CCC(C)C2)cc1C#N
InChIInChI=1S/C14H18N2.C2H6/c1-3-12-4-5-14(8-13(12)9-15)16-7-6-11(2)10-16;1-2/h4-5,8,11H,3,6-7,10H2,1-2H3;1-2H3
InChIKeyCRUKTNRYLFXSPY-UHFFFAOYSA-N
XLogP3.99
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile 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 ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile (CID 170761028) is ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile is CC.CCc1ccc(N2CCC(C)C2)cc1C#N.
What is the InChIKey of ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile?
The InChIKey is CRUKTNRYLFXSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C2H6/c1-3-12-4-5-14(8-13(12)9-15)16-7-6-11(2)10-16;1-2/h4-5,8,11H,3,6-7,10H2,1-2H3;1-2H3.
What are the key properties of ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile?
ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile has a molecular weight of 244.38 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 170761028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).