3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile

C17H16N2O — CID 62971777

IUPAC3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile
SMILESCc1cc(C=O)ccc1N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C17H16N2O/c1-13-8-16(12-20)6-7-17(13)19(2)11-15-5-3-4-14(9-15)10-18/h3-9,12H,11H2,1-2H3
InChIKeyZTWVMCQLCBDOJF-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.32
Rot. Bonds4

About 3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile

3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile (PubChem CID 62971777) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile
PubChem CID62971777
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile
SMILESCc1cc(C=O)ccc1N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C17H16N2O/c1-13-8-16(12-20)6-7-17(13)19(2)11-15-5-3-4-14(9-15)10-18/h3-9,12H,11H2,1-2H3
InChIKeyZTWVMCQLCBDOJF-UHFFFAOYSA-N
XLogP3.32
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
CID 107083015
3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 62969511
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 55140609
3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 54934515
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile
CID 57438310
3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
CID 62981347
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
CID 115506950
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
3-[[4-amino-2-(difluoromethyl)-N-methylanilino]methyl]benzonitrile
CID 63734285
3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
CID 61397706

Frequently Asked Questions

What is the IUPAC name of 3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile?
The IUPAC name of 3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile (CID 62971777) is 3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile is Cc1cc(C=O)ccc1N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile?
The InChIKey is ZTWVMCQLCBDOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-13-8-16(12-20)6-7-17(13)19(2)11-15-5-3-4-14(9-15)10-18/h3-9,12H,11H2,1-2H3.
What are the key properties of 3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile?
3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.32, 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,2-dimethylanilino)methyl]benzonitrile is sourced from PubChem (CID 62971777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).