4-(3-ethoxypropylamino)-2-methylbenzonitrile

C13H18N2O — CID 81273330

IUPAC4-(3-ethoxypropylamino)-2-methylbenzonitrile
SMILESCCOCCCNc1ccc(C#N)c(C)c1
InChIInChI=1S/C13H18N2O/c1-3-16-8-4-7-15-13-6-5-12(10-14)11(2)9-13/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyUVXZUJKFMPEUMN-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.71
Rot. Bonds6

About 4-(3-ethoxypropylamino)-2-methylbenzonitrile

4-(3-ethoxypropylamino)-2-methylbenzonitrile (PubChem CID 81273330) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(3-ethoxypropylamino)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(3-ethoxypropylamino)-2-methylbenzonitrile
PubChem CID81273330
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-(3-ethoxypropylamino)-2-methylbenzonitrile
SMILESCCOCCCNc1ccc(C#N)c(C)c1
InChIInChI=1S/C13H18N2O/c1-3-16-8-4-7-15-13-6-5-12(10-14)11(2)9-13/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyUVXZUJKFMPEUMN-UHFFFAOYSA-N
XLogP2.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-ethoxypropylamino)-2-methylbenzonitrile 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 4-(3-ethoxypropylamino)-2-methylbenzonitrile?
The IUPAC name of 4-(3-ethoxypropylamino)-2-methylbenzonitrile (CID 81273330) is 4-(3-ethoxypropylamino)-2-methylbenzonitrile.
What is the SMILES notation for 4-(3-ethoxypropylamino)-2-methylbenzonitrile?
The canonical SMILES for 4-(3-ethoxypropylamino)-2-methylbenzonitrile is CCOCCCNc1ccc(C#N)c(C)c1.
What is the InChIKey of 4-(3-ethoxypropylamino)-2-methylbenzonitrile?
The InChIKey is UVXZUJKFMPEUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-16-8-4-7-15-13-6-5-12(10-14)11(2)9-13/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(3-ethoxypropylamino)-2-methylbenzonitrile?
4-(3-ethoxypropylamino)-2-methylbenzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropylamino)-2-methylbenzonitrile is sourced from PubChem (CID 81273330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).