2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile

C17H19N3 — CID 104716595

IUPAC2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile
SMILESCC(C)c1ccc(CNc2cccc(C#N)c2N)cc1
InChIInChI=1S/C17H19N3/c1-12(2)14-8-6-13(7-9-14)11-20-16-5-3-4-15(10-18)17(16)19/h3-9,12,20H,11,19H2,1-2H3
InChIKeyWGFCLBRLBIEZRA-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.88
Rot. Bonds4

About 2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile

2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile (PubChem CID 104716595) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile
PubChem CID104716595
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile
SMILESCC(C)c1ccc(CNc2cccc(C#N)c2N)cc1
InChIInChI=1S/C17H19N3/c1-12(2)14-8-6-13(7-9-14)11-20-16-5-3-4-15(10-18)17(16)19/h3-9,12,20H,11,19H2,1-2H3
InChIKeyWGFCLBRLBIEZRA-UHFFFAOYSA-N
XLogP3.88
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.88
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-amino-3-[(4-bromophenyl)methylamino]benzonitrile
CID 104716264
3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 104834390
3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 107106759
2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile
CID 104716936
2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827387
2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile
CID 104716155
2-amino-3-[[2-(dimethylamino)-2-methylpropyl]amino]benzonitrile
CID 113444731
2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 104716748
2-amino-3-(pyridazin-3-ylmethylamino)benzonitrile
CID 106894766
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
2-amino-3-(2-methylbutan-2-ylamino)benzonitrile
CID 104716196
2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile
CID 113444785

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile?
The IUPAC name of 2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile (CID 104716595) is 2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile is CC(C)c1ccc(CNc2cccc(C#N)c2N)cc1.
What is the InChIKey of 2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile?
The InChIKey is WGFCLBRLBIEZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-12(2)14-8-6-13(7-9-14)11-20-16-5-3-4-15(10-18)17(16)19/h3-9,12,20H,11,19H2,1-2H3.
What are the key properties of 2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile?
2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 104716595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).