3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile

C19H21N3O — CID 2731375

IUPAC3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile
SMILESCCOc1ccc(/N=C/c2ccc(N(C)CCC#N)cc2)cc1
InChIInChI=1S/C19H21N3O/c1-3-23-19-11-7-17(8-12-19)21-15-16-5-9-18(10-6-16)22(2)14-4-13-20/h5-12,15H,3-4,14H2,1-2H3/b21-15+
InChIKeyDDJKWEIXCTYDHV-RCCKNPSSSA-N
MW307.40 g/mol
LogP4.19
Rot. Bonds7

About 3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile

3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile (PubChem CID 2731375) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile
PubChem CID2731375
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile
SMILESCCOc1ccc(/N=C/c2ccc(N(C)CCC#N)cc2)cc1
InChIInChI=1S/C19H21N3O/c1-3-23-19-11-7-17(8-12-19)21-15-16-5-9-18(10-6-16)22(2)14-4-13-20/h5-12,15H,3-4,14H2,1-2H3/b21-15+
InChIKeyDDJKWEIXCTYDHV-RCCKNPSSSA-N
XLogP4.19
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Butyloxybenzal-4-ethylaniline
CID 34683
N-Benzylidene-p-anisidine
CID 262162
4-((4-Ethoxybenzylidene)amino)benzonitrile
CID 90598
4'-Ethoxybenzylidene-4-butylaniline
CID 94406
4-((4-Methoxybenzylidene)amino)benzonitrile
CID 114608
4-((4-(Hexyloxy)benzylidene)amino)benzonitrile
CID 118801
4-[(4-iodophenyl)methoxy]-N,N-dimethylaniline
CID 76283253
3H-Indolium, 2-(2-(4-((4-ethoxyphenyl)methylamino)phenyl)ethenyl)-1,3,3-trimethyl-, chloride (1:1)
CID 6440883
N-(4-Methoxybenzylidene)-P-phenetidine
CID 525700
N-(4-(Dimethylamino)benzylidene)-P-phenetidine
CID 139942
4'-Cyanobenzylidene-4-ethoxyaniline
CID 613590
N,N'-(1,4-Phenylenedimethylidyne)DI-P-phenetidine
CID 632961

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile (CID 2731375) is 3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile is CCOc1ccc(/N=C/c2ccc(N(C)CCC#N)cc2)cc1.
What is the InChIKey of 3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile?
The InChIKey is DDJKWEIXCTYDHV-RCCKNPSSSA-N. The full InChI is InChI=1S/C19H21N3O/c1-3-23-19-11-7-17(8-12-19)21-15-16-5-9-18(10-6-16)22(2)14-4-13-20/h5-12,15H,3-4,14H2,1-2H3/b21-15+.
What are the key properties of 3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile?
3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile has a molecular weight of 307.40 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-ethoxyphenyl)iminomethyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 2731375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).