2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile

C13H19N3 — CID 60965770

IUPAC2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile
SMILESCCNC(C)(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H19N3/c1-5-15-13(2,10-14)11-6-8-12(9-7-11)16(3)4/h6-9,15H,5H2,1-4H3
InChIKeyBVYKPRLDPTWSGR-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.10
Rot. Bonds4

About 2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile

2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile (PubChem CID 60965770) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile
PubChem CID60965770
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile
SMILESCCNC(C)(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H19N3/c1-5-15-13(2,10-14)11-6-8-12(9-7-11)16(3)4/h6-9,15H,5H2,1-4H3
InChIKeyBVYKPRLDPTWSGR-UHFFFAOYSA-N
XLogP2.10
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile (CID 60965770) is 2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile is CCNC(C)(C#N)c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile?
The InChIKey is BVYKPRLDPTWSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-5-15-13(2,10-14)11-6-8-12(9-7-11)16(3)4/h6-9,15H,5H2,1-4H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile?
2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile has a molecular weight of 217.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile is sourced from PubChem (CID 60965770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).