4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile

C14H19NO — CID 82113940

IUPAC4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile
SMILESCC(C)c1ccc(C(O)C(C)CC#N)cc1
InChIInChI=1S/C14H19NO/c1-10(2)12-4-6-13(7-5-12)14(16)11(3)8-9-15/h4-7,10-11,14,16H,8H2,1-3H3
InChIKeySBDKYMFVUXESPQ-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.39
Rot. Bonds4

About 4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile

4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile (PubChem CID 82113940) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile.

Molecular Properties

Compound Name4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile
PubChem CID82113940
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile
SMILESCC(C)c1ccc(C(O)C(C)CC#N)cc1
InChIInChI=1S/C14H19NO/c1-10(2)12-4-6-13(7-5-12)14(16)11(3)8-9-15/h4-7,10-11,14,16H,8H2,1-3H3
InChIKeySBDKYMFVUXESPQ-UHFFFAOYSA-N
XLogP3.39
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile
CID 82112748
2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol
CID 91250874
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
(1S,2R)-2-amino-1-(4-propan-2-ylphenyl)propan-1-ol
CID 28743945
4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile
CID 82111982
2-ethyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 61082952
2-bromo-1-(4-propan-2-ylphenyl)propan-1-ol
CID 116863280
4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
CID 171901028
2-amino-1-(4-propan-2-ylphenyl)butan-1-ol
CID 43566119
(1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol
CID 122579159
4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901985
2-[4-(4-propan-2-ylphenyl)phenyl]acetonitrile
CID 82083442

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile?
The IUPAC name of 4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile (CID 82113940) is 4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile.
What is the SMILES notation for 4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile?
The canonical SMILES for 4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile is CC(C)c1ccc(C(O)C(C)CC#N)cc1.
What is the InChIKey of 4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile?
The InChIKey is SBDKYMFVUXESPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-10(2)12-4-6-13(7-5-12)14(16)11(3)8-9-15/h4-7,10-11,14,16H,8H2,1-3H3.
What are the key properties of 4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile?
4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile is sourced from PubChem (CID 82113940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).