4-methyl-3-(2-phenylethylamino)benzonitrile

C16H16N2 — CID 62103349

IUPAC4-methyl-3-(2-phenylethylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCCc1ccccc1
InChIInChI=1S/C16H16N2/c1-13-7-8-15(12-17)11-16(13)18-10-9-14-5-3-2-4-6-14/h2-8,11,18H,9-10H2,1H3
InChIKeyUDKKJYGLYGPXTJ-UHFFFAOYSA-N
MW236.32 g/mol
LogP3.52
Rot. Bonds4

About 4-methyl-3-(2-phenylethylamino)benzonitrile

4-methyl-3-(2-phenylethylamino)benzonitrile (PubChem CID 62103349) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-methyl-3-(2-phenylethylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(2-phenylethylamino)benzonitrile
PubChem CID62103349
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name4-methyl-3-(2-phenylethylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCCc1ccccc1
InChIInChI=1S/C16H16N2/c1-13-7-8-15(12-17)11-16(13)18-10-9-14-5-3-2-4-6-14/h2-8,11,18H,9-10H2,1H3
InChIKeyUDKKJYGLYGPXTJ-UHFFFAOYSA-N
XLogP3.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-(4-phenylbutylamino)benzonitrile
CID 114333314
3-amino-4-(2-phenylethylamino)benzonitrile
CID 43518024
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile
CID 76940292
4-methyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 62104295
3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
2-methyl-4-(2-phenylethylamino)benzonitrile
CID 81273543
N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107027948
3-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62104657
4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile
CID 55158892
4,6-dimethyl-2-(2-phenylethylamino)pyridine-3-carbonitrile
CID 32677882

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-phenylethylamino)benzonitrile?
The IUPAC name of 4-methyl-3-(2-phenylethylamino)benzonitrile (CID 62103349) is 4-methyl-3-(2-phenylethylamino)benzonitrile.
What is the SMILES notation for 4-methyl-3-(2-phenylethylamino)benzonitrile?
The canonical SMILES for 4-methyl-3-(2-phenylethylamino)benzonitrile is Cc1ccc(C#N)cc1NCCc1ccccc1.
What is the InChIKey of 4-methyl-3-(2-phenylethylamino)benzonitrile?
The InChIKey is UDKKJYGLYGPXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-13-7-8-15(12-17)11-16(13)18-10-9-14-5-3-2-4-6-14/h2-8,11,18H,9-10H2,1H3.
What are the key properties of 4-methyl-3-(2-phenylethylamino)benzonitrile?
4-methyl-3-(2-phenylethylamino)benzonitrile has a molecular weight of 236.32 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenylethylamino)benzonitrile is sourced from PubChem (CID 62103349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).