2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile

C22H20N2O — CID 168969764

IUPAC2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile
SMILESCN(Cc1ccccc1C#N)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H20N2O/c1-24(16-20-10-6-5-9-19(20)15-23)21-11-13-22(14-12-21)25-17-18-7-3-2-4-8-18/h2-14H,16-17H2,1H3
InChIKeyXASFUROQKVCXID-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.77
Rot. Bonds6

About 2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile

2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile (PubChem CID 168969764) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile
PubChem CID168969764
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile
SMILESCN(Cc1ccccc1C#N)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H20N2O/c1-24(16-20-10-6-5-9-19(20)15-23)21-11-13-22(14-12-21)25-17-18-7-3-2-4-8-18/h2-14H,16-17H2,1H3
InChIKeyXASFUROQKVCXID-UHFFFAOYSA-N
XLogP4.77
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluoro-N-methylanilino)methyl]benzonitrile
CID 60964779
ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate
CID 23333579
2-cyano-N-methyl-N-(4-phenylmethoxyphenyl)acetamide
CID 99824506
4-chloro-N-methyl-N-[[4-(phenoxymethyl)phenyl]methyl]aniline
CID 141092250
3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile
CID 118954426
2-(methoxymethoxymethyl)-4-phenylmethoxybenzonitrile
CID 138974840
2-(dibenzylamino)-5-phenylmethoxybenzonitrile
CID 170987093
3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile
CID 107118536
2-phenylmethoxybenzonitrile;propane
CID 142369146
5-phenylmethoxypyridine-2-carbonitrile
CID 15574701
4-[(2-cyanophenyl)methoxy]-N-ethyl-N-phenylbenzenesulfonamide
CID 2536387
5-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonitrile
CID 79838727

Frequently Asked Questions

What is the IUPAC name of 2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile?
The IUPAC name of 2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile (CID 168969764) is 2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile is CN(Cc1ccccc1C#N)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile?
The InChIKey is XASFUROQKVCXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-24(16-20-10-6-5-9-19(20)15-23)21-11-13-22(14-12-21)25-17-18-7-3-2-4-8-18/h2-14H,16-17H2,1H3.
What are the key properties of 2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile?
2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile has a molecular weight of 328.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 168969764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).