2-amino-3-[butan-2-yl(methyl)amino]benzonitrile

C12H17N3 — CID 104716290

IUPAC2-amino-3-[butan-2-yl(methyl)amino]benzonitrile
SMILESCCC(C)N(C)c1cccc(C#N)c1N
InChIInChI=1S/C12H17N3/c1-4-9(2)15(3)11-7-5-6-10(8-13)12(11)14/h5-7,9H,4,14H2,1-3H3
InChIKeyFEMLLYQKRDIUMD-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.38
Rot. Bonds3

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

2-amino-3-[butan-2-yl(methyl)amino]benzonitrile (PubChem CID 104716290) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-amino-3-[butan-2-yl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[butan-2-yl(methyl)amino]benzonitrile
PubChem CID104716290
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-amino-3-[butan-2-yl(methyl)amino]benzonitrile
SMILESCCC(C)N(C)c1cccc(C#N)c1N
InChIInChI=1S/C12H17N3/c1-4-9(2)15(3)11-7-5-6-10(8-13)12(11)14/h5-7,9H,4,14H2,1-3H3
InChIKeyFEMLLYQKRDIUMD-UHFFFAOYSA-N
XLogP2.38
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
CID 104717028
2-[butan-2-yl(methyl)amino]benzonitrile
CID 43273059
1-N-butan-2-yl-3-fluoro-1-N-methylbenzene-1,2-diamine
CID 60788942
2-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551916
2-amino-3-[ethyl(2-hydroxyethyl)amino]benzonitrile
CID 104716390
2-(2-amino-3-cyano-N-methylanilino)-N-ethylacetamide
CID 104716513
2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile
CID 104716449
2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile
CID 104716362
2-amino-3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 104716346
2-amino-3-(N-ethyl-3-methylanilino)benzonitrile
CID 104716397
2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile
CID 104716929
2-amino-3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 104716421

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[butan-2-yl(methyl)amino]benzonitrile?
The IUPAC name of 2-amino-3-[butan-2-yl(methyl)amino]benzonitrile (CID 104716290) is 2-amino-3-[butan-2-yl(methyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-3-[butan-2-yl(methyl)amino]benzonitrile?
The canonical SMILES for 2-amino-3-[butan-2-yl(methyl)amino]benzonitrile is CCC(C)N(C)c1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[butan-2-yl(methyl)amino]benzonitrile?
The InChIKey is FEMLLYQKRDIUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-4-9(2)15(3)11-7-5-6-10(8-13)12(11)14/h5-7,9H,4,14H2,1-3H3.
What are the key properties of 2-amino-3-[butan-2-yl(methyl)amino]benzonitrile?
2-amino-3-[butan-2-yl(methyl)amino]benzonitrile has a molecular weight of 203.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[butan-2-yl(methyl)amino]benzonitrile is sourced from PubChem (CID 104716290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).