2-anilino-3-methylbutanenitrile

C11H14N2 — CID 3614339

IUPAC2-anilino-3-methylbutanenitrile
SMILESCC(C)C(C#N)Nc1ccccc1
InChIInChI=1S/C11H14N2/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11,13H,1-2H3
InChIKeyTWTJGYGSDXJGLB-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.65
Rot. Bonds3

About 2-anilino-3-methylbutanenitrile

2-anilino-3-methylbutanenitrile (PubChem CID 3614339) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 2-anilino-3-methylbutanenitrile.

Molecular Properties

Compound Name2-anilino-3-methylbutanenitrile
PubChem CID3614339
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name2-anilino-3-methylbutanenitrile
SMILESCC(C)C(C#N)Nc1ccccc1
InChIInChI=1S/C11H14N2/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11,13H,1-2H3
InChIKeyTWTJGYGSDXJGLB-UHFFFAOYSA-N
XLogP2.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-methylbutanenitrile?
The IUPAC name of 2-anilino-3-methylbutanenitrile (CID 3614339) is 2-anilino-3-methylbutanenitrile.
What is the SMILES notation for 2-anilino-3-methylbutanenitrile?
The canonical SMILES for 2-anilino-3-methylbutanenitrile is CC(C)C(C#N)Nc1ccccc1.
What is the InChIKey of 2-anilino-3-methylbutanenitrile?
The InChIKey is TWTJGYGSDXJGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11,13H,1-2H3.
What are the key properties of 2-anilino-3-methylbutanenitrile?
2-anilino-3-methylbutanenitrile has a molecular weight of 174.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-methylbutanenitrile is sourced from PubChem (CID 3614339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).