4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile

C13H19N3 — CID 104711992

IUPAC4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile
SMILESCCC(C)(C)N(C)c1cc(C#N)ccc1N
InChIInChI=1S/C13H19N3/c1-5-13(2,3)16(4)12-8-10(9-14)6-7-11(12)15/h6-8H,5,15H2,1-4H3
InChIKeyAHJJVCJGEHEIRQ-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.77
Rot. Bonds3

About 4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile

4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile (PubChem CID 104711992) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile
PubChem CID104711992
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile
SMILESCCC(C)(C)N(C)c1cc(C#N)ccc1N
InChIInChI=1S/C13H19N3/c1-5-13(2,3)16(4)12-8-10(9-14)6-7-11(12)15/h6-8H,5,15H2,1-4H3
InChIKeyAHJJVCJGEHEIRQ-UHFFFAOYSA-N
XLogP2.77
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.77
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-[tert-butyl(methyl)amino]benzonitrile
CID 115127229
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
CID 104711503
4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 104711661
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
4-amino-3-[2-cyclopentylethyl(methyl)amino]benzonitrile
CID 115127341
4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile
CID 115127340
4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine
CID 63982027
4-fluoro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine
CID 63981611
4-amino-3-[cyclopentyl(ethyl)amino]benzonitrile
CID 113444114
4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 104711530

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile (CID 104711992) is 4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile is CCC(C)(C)N(C)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile?
The InChIKey is AHJJVCJGEHEIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-5-13(2,3)16(4)12-8-10(9-14)6-7-11(12)15/h6-8H,5,15H2,1-4H3.
What are the key properties of 4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile?
4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile is sourced from PubChem (CID 104711992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).