4-amino-3-[tert-butyl(methyl)amino]benzonitrile

C12H17N3 — CID 115127229

IUPAC4-amino-3-[tert-butyl(methyl)amino]benzonitrile
SMILESCN(c1cc(C#N)ccc1N)C(C)(C)C
InChIInChI=1S/C12H17N3/c1-12(2,3)15(4)11-7-9(8-13)5-6-10(11)14/h5-7H,14H2,1-4H3
InChIKeyVYRWXAJIWYMWAF-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.38
Rot. Bonds1

About 4-amino-3-[tert-butyl(methyl)amino]benzonitrile

4-amino-3-[tert-butyl(methyl)amino]benzonitrile (PubChem CID 115127229) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-amino-3-[tert-butyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[tert-butyl(methyl)amino]benzonitrile
PubChem CID115127229
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name4-amino-3-[tert-butyl(methyl)amino]benzonitrile
SMILESCN(c1cc(C#N)ccc1N)C(C)(C)C
InChIInChI=1S/C12H17N3/c1-12(2,3)15(4)11-7-9(8-13)5-6-10(11)14/h5-7H,14H2,1-4H3
InChIKeyVYRWXAJIWYMWAF-UHFFFAOYSA-N
XLogP2.38
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile
CID 104711992
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
4-bromo-2-N-tert-butyl-2-N-methylbenzene-1,2-diamine
CID 130991719
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 115127265
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
4-amino-3-(N,2,4-trimethylanilino)benzonitrile
CID 104711826
4-amino-3-[2-cyclopentylethyl(methyl)amino]benzonitrile
CID 115127341
4-amino-3-(2-methoxy-N-methylanilino)benzonitrile
CID 104711821
4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 104711530
4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 104711661
4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
CID 104711503

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[tert-butyl(methyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[tert-butyl(methyl)amino]benzonitrile (CID 115127229) is 4-amino-3-[tert-butyl(methyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[tert-butyl(methyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[tert-butyl(methyl)amino]benzonitrile is CN(c1cc(C#N)ccc1N)C(C)(C)C.
What is the InChIKey of 4-amino-3-[tert-butyl(methyl)amino]benzonitrile?
The InChIKey is VYRWXAJIWYMWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-12(2,3)15(4)11-7-9(8-13)5-6-10(11)14/h5-7H,14H2,1-4H3.
What are the key properties of 4-amino-3-[tert-butyl(methyl)amino]benzonitrile?
4-amino-3-[tert-butyl(methyl)amino]benzonitrile has a molecular weight of 203.29 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[tert-butyl(methyl)amino]benzonitrile is sourced from PubChem (CID 115127229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).