4-[(2R)-3-methylbutan-2-yl]benzonitrile

C12H15N — CID 89060357

IUPAC4-[(2R)-3-methylbutan-2-yl]benzonitrile
SMILESCC(C)[C@@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C12H15N/c1-9(2)10(3)12-6-4-11(8-13)5-7-12/h4-7,9-10H,1-3H3/t10-/m1/s1
InChIKeyBOXQYZGMJUUIQB-SNVBAGLBSA-N
MW173.26 g/mol
LogP3.32
Rot. Bonds2

About 4-[(2R)-3-methylbutan-2-yl]benzonitrile

4-[(2R)-3-methylbutan-2-yl]benzonitrile (PubChem CID 89060357) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 4-[(2R)-3-methylbutan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-3-methylbutan-2-yl]benzonitrile
PubChem CID89060357
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name4-[(2R)-3-methylbutan-2-yl]benzonitrile
SMILESCC(C)[C@@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C12H15N/c1-9(2)10(3)12-6-4-11(8-13)5-7-12/h4-7,9-10H,1-3H3/t10-/m1/s1
InChIKeyBOXQYZGMJUUIQB-SNVBAGLBSA-N
XLogP3.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 11544790
4-[(1R)-1-(4-methylphenyl)ethyl]benzonitrile
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4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[(2R)-1-aminopropan-2-yl]benzonitrile
CID 139426388
4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
CID 169008870
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
CID 71129166
4-(1-cyano-2-hydroxypropyl)benzonitrile
CID 90078922

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-methylbutan-2-yl]benzonitrile?
The IUPAC name of 4-[(2R)-3-methylbutan-2-yl]benzonitrile (CID 89060357) is 4-[(2R)-3-methylbutan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R)-3-methylbutan-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R)-3-methylbutan-2-yl]benzonitrile is CC(C)[C@@H](C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R)-3-methylbutan-2-yl]benzonitrile?
The InChIKey is BOXQYZGMJUUIQB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15N/c1-9(2)10(3)12-6-4-11(8-13)5-7-12/h4-7,9-10H,1-3H3/t10-/m1/s1.
What are the key properties of 4-[(2R)-3-methylbutan-2-yl]benzonitrile?
4-[(2R)-3-methylbutan-2-yl]benzonitrile has a molecular weight of 173.26 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-methylbutan-2-yl]benzonitrile is sourced from PubChem (CID 89060357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).