4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile

C12H15NO2 — CID 82112748

IUPAC4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile
SMILESCOc1ccc(C(O)C(C)CC#N)cc1
InChIInChI=1S/C12H15NO2/c1-9(7-8-13)12(14)10-3-5-11(15-2)6-4-10/h3-6,9,12,14H,7H2,1-2H3
InChIKeyBYBKTPWQERSKFV-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.28
Rot. Bonds4

About 4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile

4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile (PubChem CID 82112748) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile
PubChem CID82112748
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile
SMILESCOc1ccc(C(O)C(C)CC#N)cc1
InChIInChI=1S/C12H15NO2/c1-9(7-8-13)12(14)10-3-5-11(15-2)6-4-10/h3-6,9,12,14H,7H2,1-2H3
InChIKeyBYBKTPWQERSKFV-UHFFFAOYSA-N
XLogP2.28
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile
CID 82113940
2-chloro-1-(4-methoxyphenyl)propane-1,3-diol
CID 10420893
3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile
CID 79116482
CID 175713586
CID 175713586
(1S,2S)-2-amino-1,2-bis(4-methoxyphenyl)ethanol
CID 90478708
(1R,2S)-2-amino-1,2-bis(4-methoxyphenyl)ethanol
CID 10707410
2-amino-1-(4-methoxyphenyl)propane-1,3-diol
CID 66204933
(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 129403910
(4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate
CID 139244940
(2S,3R)-3-(4-methoxyphenyl)butan-2-ol
CID 13481815
(2R)-1,1-bis(4-methoxyphenyl)propan-2-ol
CID 91746525
3-(4-methoxyphenyl)-4-oxooctanenitrile
CID 134964891

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile?
The IUPAC name of 4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile (CID 82112748) is 4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile.
What is the SMILES notation for 4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile?
The canonical SMILES for 4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile is COc1ccc(C(O)C(C)CC#N)cc1.
What is the InChIKey of 4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile?
The InChIKey is BYBKTPWQERSKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(7-8-13)12(14)10-3-5-11(15-2)6-4-10/h3-6,9,12,14H,7H2,1-2H3.
What are the key properties of 4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile?
4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile has a molecular weight of 205.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile is sourced from PubChem (CID 82112748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).