2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile

C16H17N3 — CID 62308355

IUPAC2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NC(C)c2ccccc2N)c1
InChIInChI=1S/C16H17N3/c1-11-7-8-13(10-17)16(9-11)19-12(2)14-5-3-4-6-15(14)18/h3-9,12,19H,18H2,1-2H3
InChIKeyPSBPJHFPXYWGIM-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.62
Rot. Bonds3

About 2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile

2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile (PubChem CID 62308355) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile
PubChem CID62308355
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NC(C)c2ccccc2N)c1
InChIInChI=1S/C16H17N3/c1-11-7-8-13(10-17)16(9-11)19-12(2)14-5-3-4-6-15(14)18/h3-9,12,19H,18H2,1-2H3
InChIKeyPSBPJHFPXYWGIM-UHFFFAOYSA-N
XLogP3.62
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-aminophenyl)ethylamino]-4-methylbenzonitrile
CID 62307844
4-[1-(2-aminophenyl)ethylamino]-2-chlorobenzonitrile
CID 55151861
2-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 43178628
4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile
CID 60871577
2-(1-hydroxypropan-2-ylamino)-4-methylbenzonitrile
CID 55135953
4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 114901600
4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
CID 106214140
2-[1-(2,4,5-trimethylphenyl)ethylamino]benzonitrile
CID 43110526
4-methyl-2-(1-phenylpropylamino)benzonitrile
CID 62305230
methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate
CID 62309140
2-[1-(2-aminophenyl)ethylamino]-6-methylpyridine-4-carbonitrile
CID 114770295
2-[1-(2-aminophenyl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 60871389

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile?
The IUPAC name of 2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile (CID 62308355) is 2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile.
What is the SMILES notation for 2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile?
The canonical SMILES for 2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile is Cc1ccc(C#N)c(NC(C)c2ccccc2N)c1.
What is the InChIKey of 2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile?
The InChIKey is PSBPJHFPXYWGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-11-7-8-13(10-17)16(9-11)19-12(2)14-5-3-4-6-15(14)18/h3-9,12,19H,18H2,1-2H3.
What are the key properties of 2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile?
2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile is sourced from PubChem (CID 62308355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).