2-[(3,5-dimethylphenyl)methylamino]benzonitrile

C16H16N2 — CID 54980162

IUPAC2-[(3,5-dimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(C)cc(CNc2ccccc2C#N)c1
InChIInChI=1S/C16H16N2/c1-12-7-13(2)9-14(8-12)11-18-16-6-4-3-5-15(16)10-17/h3-9,18H,11H2,1-2H3
InChIKeyIHGWRCOHOQTZNM-UHFFFAOYSA-N
MW236.32 g/mol
LogP3.79
Rot. Bonds3

About 2-[(3,5-dimethylphenyl)methylamino]benzonitrile

2-[(3,5-dimethylphenyl)methylamino]benzonitrile (PubChem CID 54980162) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylamino]benzonitrile
PubChem CID54980162
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name2-[(3,5-dimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(C)cc(CNc2ccccc2C#N)c1
InChIInChI=1S/C16H16N2/c1-12-7-13(2)9-14(8-12)11-18-16-6-4-3-5-15(16)10-17/h3-9,18H,11H2,1-2H3
InChIKeyIHGWRCOHOQTZNM-UHFFFAOYSA-N
XLogP3.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile
CID 66473176
5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097
2-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 55204093
2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 28615853
3-[(2-cyanoanilino)methyl]benzamide
CID 28580909
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
CID 110651650
2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 28615869
N-[(3,5-dimethylphenyl)methyl]-2,3-difluoroaniline
CID 54978785
2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile
CID 104716936
2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43762348
4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid
CID 106699568
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile
CID 110651950

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylamino]benzonitrile?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylamino]benzonitrile (CID 54980162) is 2-[(3,5-dimethylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylamino]benzonitrile is Cc1cc(C)cc(CNc2ccccc2C#N)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylamino]benzonitrile?
The InChIKey is IHGWRCOHOQTZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-12-7-13(2)9-14(8-12)11-18-16-6-4-3-5-15(16)10-17/h3-9,18H,11H2,1-2H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methylamino]benzonitrile?
2-[(3,5-dimethylphenyl)methylamino]benzonitrile has a molecular weight of 236.32 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 54980162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).