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

C11H15N3 — CID 104711322

IUPAC4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
SMILESCC(C)N(C)c1cc(C#N)ccc1N
InChIInChI=1S/C11H15N3/c1-8(2)14(3)11-6-9(7-12)4-5-10(11)13/h4-6,8H,13H2,1-3H3
InChIKeyJXZPBSNTTAJOES-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.99
Rot. Bonds2

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

4-amino-3-[methyl(propan-2-yl)amino]benzonitrile (PubChem CID 104711322) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-amino-3-[methyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
PubChem CID104711322
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
SMILESCC(C)N(C)c1cc(C#N)ccc1N
InChIInChI=1S/C11H15N3/c1-8(2)14(3)11-6-9(7-12)4-5-10(11)13/h4-6,8H,13H2,1-3H3
InChIKeyJXZPBSNTTAJOES-UHFFFAOYSA-N
XLogP1.99
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.99
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-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 104711661
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 104712165
4-amino-3-[tert-butyl(methyl)amino]benzonitrile
CID 115127229
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
CID 104711503
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile
CID 104711992
4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 115127265
4-amino-3-(N,2,4-trimethylanilino)benzonitrile
CID 104711826
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-amino-3-(2-methoxy-N-methylanilino)benzonitrile
CID 104711821

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[methyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[methyl(propan-2-yl)amino]benzonitrile (CID 104711322) is 4-amino-3-[methyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[methyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[methyl(propan-2-yl)amino]benzonitrile is CC(C)N(C)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[methyl(propan-2-yl)amino]benzonitrile?
The InChIKey is JXZPBSNTTAJOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-8(2)14(3)11-6-9(7-12)4-5-10(11)13/h4-6,8H,13H2,1-3H3.
What are the key properties of 4-amino-3-[methyl(propan-2-yl)amino]benzonitrile?
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[methyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 104711322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).