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

C12H16N2 — CID 43273059

IUPAC2-[butan-2-yl(methyl)amino]benzonitrile
SMILESCCC(C)N(C)c1ccccc1C#N
InChIInChI=1S/C12H16N2/c1-4-10(2)14(3)12-8-6-5-7-11(12)9-13/h5-8,10H,4H2,1-3H3
InChIKeyXHOSIBAHLGFLQQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.79
Rot. Bonds3

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

2-[butan-2-yl(methyl)amino]benzonitrile (PubChem CID 43273059) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-[butan-2-yl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name2-[butan-2-yl(methyl)amino]benzonitrile
PubChem CID43273059
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-[butan-2-yl(methyl)amino]benzonitrile
SMILESCCC(C)N(C)c1ccccc1C#N
InChIInChI=1S/C12H16N2/c1-4-10(2)14(3)12-8-6-5-7-11(12)9-13/h5-8,10H,4H2,1-3H3
InChIKeyXHOSIBAHLGFLQQ-UHFFFAOYSA-N
XLogP2.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551916
2-amino-3-[butan-2-yl(methyl)amino]benzonitrile
CID 104716290
2-[1-cyclopropylethyl(methyl)amino]benzonitrile
CID 43420456
2-[2-cyanopropyl(methyl)amino]benzonitrile
CID 60966613
ethyl 2-(2-cyano-N-methylanilino)pentanoate
CID 83041345
2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
CID 104717028
N-butan-2-yl-2-cyano-N-methylbenzenesulfonamide
CID 43273076
2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 55247342
2-(2-cyano-N-methylanilino)pentanehydrazide
CID 83046795
2-[butan-2-yl(methyl)amino]quinoline-4-carbonitrile
CID 63885462
2-[benzyl(propan-2-yl)amino]benzonitrile
CID 29273370
2-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274527

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(methyl)amino]benzonitrile?
The IUPAC name of 2-[butan-2-yl(methyl)amino]benzonitrile (CID 43273059) is 2-[butan-2-yl(methyl)amino]benzonitrile.
What is the SMILES notation for 2-[butan-2-yl(methyl)amino]benzonitrile?
The canonical SMILES for 2-[butan-2-yl(methyl)amino]benzonitrile is CCC(C)N(C)c1ccccc1C#N.
What is the InChIKey of 2-[butan-2-yl(methyl)amino]benzonitrile?
The InChIKey is XHOSIBAHLGFLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-4-10(2)14(3)12-8-6-5-7-11(12)9-13/h5-8,10H,4H2,1-3H3.
What are the key properties of 2-[butan-2-yl(methyl)amino]benzonitrile?
2-[butan-2-yl(methyl)amino]benzonitrile has a molecular weight of 188.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(methyl)amino]benzonitrile is sourced from PubChem (CID 43273059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).