2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile

C13H19N3 — CID 104827387

IUPAC2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
SMILESCC(Nc1cccc(C#N)c1N)C(C)(C)C
InChIInChI=1S/C13H19N3/c1-9(13(2,3)4)16-11-7-5-6-10(8-14)12(11)15/h5-7,9,16H,15H2,1-4H3
InChIKeyHBCSRPAPICLTKP-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.99
Rot. Bonds2

About 2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile

2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile (PubChem CID 104827387) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
PubChem CID104827387
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
SMILESCC(Nc1cccc(C#N)c1N)C(C)(C)C
InChIInChI=1S/C13H19N3/c1-9(13(2,3)4)16-11-7-5-6-10(8-14)12(11)15/h5-7,9,16H,15H2,1-4H3
InChIKeyHBCSRPAPICLTKP-UHFFFAOYSA-N
XLogP2.99
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.99
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-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile
CID 106348168
1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine
CID 104827436
2-amino-3-(2-methylbutan-2-ylamino)benzonitrile
CID 104716196
2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile
CID 113444785
2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile
CID 104716504
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113457810
2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 104716465
2-N-(3,3-dimethylbutan-2-yl)benzene-1,2-diamine
CID 104827391
2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile
CID 104717053
2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
CID 104716480
2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 104716595
2-amino-3-[[2-(dimethylamino)-2-methylpropyl]amino]benzonitrile
CID 113444731

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile?
The IUPAC name of 2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile (CID 104827387) is 2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile?
The canonical SMILES for 2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile is CC(Nc1cccc(C#N)c1N)C(C)(C)C.
What is the InChIKey of 2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile?
The InChIKey is HBCSRPAPICLTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-9(13(2,3)4)16-11-7-5-6-10(8-14)12(11)15/h5-7,9,16H,15H2,1-4H3.
What are the key properties of 2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile?
2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile is sourced from PubChem (CID 104827387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).