3-(2-methylbutyl)benzonitrile

C12H15N — CID 56618618

IUPAC3-(2-methylbutyl)benzonitrile
SMILESCCC(C)Cc1cccc(C#N)c1
InChIInChI=1S/C12H15N/c1-3-10(2)7-11-5-4-6-12(8-11)9-13/h4-6,8,10H,3,7H2,1-2H3
InChIKeyQSXCTJRQLKOAOC-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.15
Rot. Bonds3

About 3-(2-methylbutyl)benzonitrile

3-(2-methylbutyl)benzonitrile (PubChem CID 56618618) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-(2-methylbutyl)benzonitrile.

Molecular Properties

Compound Name3-(2-methylbutyl)benzonitrile
PubChem CID56618618
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name3-(2-methylbutyl)benzonitrile
SMILESCCC(C)Cc1cccc(C#N)c1
InChIInChI=1S/C12H15N/c1-3-10(2)7-11-5-4-6-12(8-11)9-13/h4-6,8,10H,3,7H2,1-2H3
InChIKeyQSXCTJRQLKOAOC-UHFFFAOYSA-N
XLogP3.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-methylpentyl)benzonitrile
CID 57198276
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
1,3-bis[(2S)-2-methylbutyl]benzene
CID 102208674
3-(2-fluoropropyl)benzonitrile
CID 117276196
3-[(5-methylheptan-3-ylamino)methyl]benzonitrile
CID 54936700
3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274509
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
3-propylbenzonitrile
CID 18415311
methane;4-[4-(2-methylbutyl)phenyl]benzonitrile
CID 169426211
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutyl)benzonitrile?
The IUPAC name of 3-(2-methylbutyl)benzonitrile (CID 56618618) is 3-(2-methylbutyl)benzonitrile.
What is the SMILES notation for 3-(2-methylbutyl)benzonitrile?
The canonical SMILES for 3-(2-methylbutyl)benzonitrile is CCC(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-(2-methylbutyl)benzonitrile?
The InChIKey is QSXCTJRQLKOAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-3-10(2)7-11-5-4-6-12(8-11)9-13/h4-6,8,10H,3,7H2,1-2H3.
What are the key properties of 3-(2-methylbutyl)benzonitrile?
3-(2-methylbutyl)benzonitrile has a molecular weight of 173.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutyl)benzonitrile is sourced from PubChem (CID 56618618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).