3-(4-formyl-N,3-dimethylanilino)butanenitrile

C13H16N2O — CID 63223070

IUPAC3-(4-formyl-N,3-dimethylanilino)butanenitrile
SMILESCc1cc(N(C)C(C)CC#N)ccc1C=O
InChIInChI=1S/C13H16N2O/c1-10-8-13(5-4-12(10)9-16)15(3)11(2)6-7-14/h4-5,8-9,11H,6H2,1-3H3
InChIKeyKRMKNAOZUJSSOU-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.55
Rot. Bonds4

About 3-(4-formyl-N,3-dimethylanilino)butanenitrile

3-(4-formyl-N,3-dimethylanilino)butanenitrile (PubChem CID 63223070) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(4-formyl-N,3-dimethylanilino)butanenitrile.

Molecular Properties

Compound Name3-(4-formyl-N,3-dimethylanilino)butanenitrile
PubChem CID63223070
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-(4-formyl-N,3-dimethylanilino)butanenitrile
SMILESCc1cc(N(C)C(C)CC#N)ccc1C=O
InChIInChI=1S/C13H16N2O/c1-10-8-13(5-4-12(10)9-16)15(3)11(2)6-7-14/h4-5,8-9,11H,6H2,1-3H3
InChIKeyKRMKNAOZUJSSOU-UHFFFAOYSA-N
XLogP2.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-(4-formyl-N,3-dimethylanilino)butanenitrile 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-(4-formyl-N,3-dimethylanilino)butanenitrile?
The IUPAC name of 3-(4-formyl-N,3-dimethylanilino)butanenitrile (CID 63223070) is 3-(4-formyl-N,3-dimethylanilino)butanenitrile.
What is the SMILES notation for 3-(4-formyl-N,3-dimethylanilino)butanenitrile?
The canonical SMILES for 3-(4-formyl-N,3-dimethylanilino)butanenitrile is Cc1cc(N(C)C(C)CC#N)ccc1C=O.
What is the InChIKey of 3-(4-formyl-N,3-dimethylanilino)butanenitrile?
The InChIKey is KRMKNAOZUJSSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-8-13(5-4-12(10)9-16)15(3)11(2)6-7-14/h4-5,8-9,11H,6H2,1-3H3.
What are the key properties of 3-(4-formyl-N,3-dimethylanilino)butanenitrile?
3-(4-formyl-N,3-dimethylanilino)butanenitrile has a molecular weight of 216.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formyl-N,3-dimethylanilino)butanenitrile is sourced from PubChem (CID 63223070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).