4-(4-tert-butylphenyl)-3-hydroxybutanenitrile

C14H19NO — CID 82079041

IUPAC4-(4-tert-butylphenyl)-3-hydroxybutanenitrile
SMILESCC(C)(C)c1ccc(CC(O)CC#N)cc1
InChIInChI=1S/C14H19NO/c1-14(2,3)12-6-4-11(5-7-12)10-13(16)8-9-15/h4-7,13,16H,8,10H2,1-3H3
InChIKeyMYQRTPAMKGMDRT-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.80
Rot. Bonds3

About 4-(4-tert-butylphenyl)-3-hydroxybutanenitrile

4-(4-tert-butylphenyl)-3-hydroxybutanenitrile (PubChem CID 82079041) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3-hydroxybutanenitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-3-hydroxybutanenitrile
PubChem CID82079041
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-(4-tert-butylphenyl)-3-hydroxybutanenitrile
SMILESCC(C)(C)c1ccc(CC(O)CC#N)cc1
InChIInChI=1S/C14H19NO/c1-14(2,3)12-6-4-11(5-7-12)10-13(16)8-9-15/h4-7,13,16H,8,10H2,1-3H3
InChIKeyMYQRTPAMKGMDRT-UHFFFAOYSA-N
XLogP2.80
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-tert-butylphenyl)-3-hydroxybutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-4-(4-methylphenyl)butanenitrile
CID 82074874
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)propan-2-ol
CID 63410107
(3R)-4-[4-(4-chlorophenyl)phenyl]-3-hydroxybutanenitrile
CID 125477803
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-2-ol
CID 79952878
(3R)-3-hydroxy-4-(4-phenoxyphenyl)butanenitrile
CID 125466058
(3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile
CID 125465886
(2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol
CID 94905405
ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
CID 125465976
5-(4-tert-butylphenyl)-4-methylpentan-2-ol
CID 64719679
4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile
CID 54945510
2-(4-tert-butylphenyl)-1-cyclopropylethanol
CID 62608769
3-(4-tert-butylphenyl)-2-hydroxypropanamide
CID 69343223

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3-hydroxybutanenitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-3-hydroxybutanenitrile (CID 82079041) is 4-(4-tert-butylphenyl)-3-hydroxybutanenitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-3-hydroxybutanenitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-3-hydroxybutanenitrile is CC(C)(C)c1ccc(CC(O)CC#N)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-3-hydroxybutanenitrile?
The InChIKey is MYQRTPAMKGMDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-14(2,3)12-6-4-11(5-7-12)10-13(16)8-9-15/h4-7,13,16H,8,10H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-3-hydroxybutanenitrile?
4-(4-tert-butylphenyl)-3-hydroxybutanenitrile has a molecular weight of 217.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-3-hydroxybutanenitrile is sourced from PubChem (CID 82079041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).