2-amino-3-(2-methylbutan-2-ylamino)benzonitrile

C12H17N3 — CID 104716196

IUPAC2-amino-3-(2-methylbutan-2-ylamino)benzonitrile
SMILESCCC(C)(C)Nc1cccc(C#N)c1N
InChIInChI=1S/C12H17N3/c1-4-12(2,3)15-10-7-5-6-9(8-13)11(10)14/h5-7,15H,4,14H2,1-3H3
InChIKeyOWCMPFDYOKCZHL-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.74
Rot. Bonds3

About 2-amino-3-(2-methylbutan-2-ylamino)benzonitrile

2-amino-3-(2-methylbutan-2-ylamino)benzonitrile (PubChem CID 104716196) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-amino-3-(2-methylbutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(2-methylbutan-2-ylamino)benzonitrile
PubChem CID104716196
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-amino-3-(2-methylbutan-2-ylamino)benzonitrile
SMILESCCC(C)(C)Nc1cccc(C#N)c1N
InChIInChI=1S/C12H17N3/c1-4-12(2,3)15-10-7-5-6-9(8-13)11(10)14/h5-7,15H,4,14H2,1-3H3
InChIKeyOWCMPFDYOKCZHL-UHFFFAOYSA-N
XLogP2.74
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.74
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-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827387
2-amino-3-[[2-(dimethylamino)-2-methylpropyl]amino]benzonitrile
CID 113444731
2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile
CID 114133065
2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
CID 104716786
3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide
CID 104717058
2-amino-3-(2-cyclopentylethylamino)benzonitrile
CID 104716387
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736
3-(2-amino-3-cyanoanilino)-N-methylpropanamide
CID 104716594
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331
2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile
CID 113444705
2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037307
2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
CID 104716677

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methylbutan-2-ylamino)benzonitrile?
The IUPAC name of 2-amino-3-(2-methylbutan-2-ylamino)benzonitrile (CID 104716196) is 2-amino-3-(2-methylbutan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-amino-3-(2-methylbutan-2-ylamino)benzonitrile?
The canonical SMILES for 2-amino-3-(2-methylbutan-2-ylamino)benzonitrile is CCC(C)(C)Nc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-(2-methylbutan-2-ylamino)benzonitrile?
The InChIKey is OWCMPFDYOKCZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-4-12(2,3)15-10-7-5-6-9(8-13)11(10)14/h5-7,15H,4,14H2,1-3H3.
What are the key properties of 2-amino-3-(2-methylbutan-2-ylamino)benzonitrile?
2-amino-3-(2-methylbutan-2-ylamino)benzonitrile has a molecular weight of 203.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methylbutan-2-ylamino)benzonitrile is sourced from PubChem (CID 104716196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).