4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile

C15H21NO — CID 82082214

IUPAC4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile
SMILESCc1ccc(C(C)(C)C)cc1C(O)CCC#N
InChIInChI=1S/C15H21NO/c1-11-7-8-12(15(2,3)4)10-13(11)14(17)6-5-9-16/h7-8,10,14,17H,5-6H2,1-4H3
InChIKeySIWVRUFFYXENGG-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.63
Rot. Bonds3

About 4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile

4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile (PubChem CID 82082214) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile
PubChem CID82082214
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile
SMILESCc1ccc(C(C)(C)C)cc1C(O)CCC#N
InChIInChI=1S/C15H21NO/c1-11-7-8-12(15(2,3)4)10-13(11)14(17)6-5-9-16/h7-8,10,14,17H,5-6H2,1-4H3
InChIKeySIWVRUFFYXENGG-UHFFFAOYSA-N
XLogP3.63
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(5-tert-butyl-2-methylphenyl)propan-1-ol
CID 82048901
4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile
CID 82075433
2-(5-tert-butyl-2-methylphenyl)pentanenitrile
CID 82081697
4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile
CID 130655462
4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene
CID 82084225
1-(5-fluoro-2-methylphenyl)pent-4-yn-1-ol
CID 63657486
2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile
CID 82085599
2-(5-tert-butyl-2-methylphenyl)-3-methylbutan-1-ol
CID 82083216
1-(2,5-dimethylphenyl)-4,4-dimethylpentan-1-ol
CID 65148482
3-(5-tert-butyl-2-methylphenyl)hexan-1-ol
CID 112508716
4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene
CID 157217338
1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol
CID 116863579

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile?
The IUPAC name of 4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile (CID 82082214) is 4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile.
What is the SMILES notation for 4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile?
The canonical SMILES for 4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile is Cc1ccc(C(C)(C)C)cc1C(O)CCC#N.
What is the InChIKey of 4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile?
The InChIKey is SIWVRUFFYXENGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-11-7-8-12(15(2,3)4)10-13(11)14(17)6-5-9-16/h7-8,10,14,17H,5-6H2,1-4H3.
What are the key properties of 4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile?
4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile is sourced from PubChem (CID 82082214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).