3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile

C15H16N2O — CID 79234976

IUPAC3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile
SMILESCc1cc(C(O)C(C)(C)C#N)c2ccccc2n1
InChIInChI=1S/C15H16N2O/c1-10-8-12(14(18)15(2,3)9-16)11-6-4-5-7-13(11)17-10/h4-8,14,18H,1-3H3
InChIKeyVFLFXKZZYCPMEH-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.13
Rot. Bonds2

About 3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile

3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile (PubChem CID 79234976) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile
PubChem CID79234976
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile
SMILESCc1cc(C(O)C(C)(C)C#N)c2ccccc2n1
InChIInChI=1S/C15H16N2O/c1-10-8-12(14(18)15(2,3)9-16)11-6-4-5-7-13(11)17-10/h4-8,14,18H,1-3H3
InChIKeyVFLFXKZZYCPMEH-UHFFFAOYSA-N
XLogP3.13
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-1-(2-methylquinolin-4-yl)pentan-1-ol
CID 79235538
3-cyclopropyl-1-(2-methylquinolin-4-yl)propan-1-ol
CID 105105790
2-(4-methylphenyl)-2-(2-methylquinolin-4-yl)acetonitrile
CID 18802151
(4-chlorophenyl)-(2-methylquinolin-4-yl)methanol
CID 79234879
1-(2-methylquinolin-4-yl)pentan-1-ol
CID 79235698
3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79136552
N-(2-cyanopropan-2-yl)-2-methylquinoline-4-carboxamide
CID 54904478
3-methyl-1-(2-methylquinolin-4-yl)pentan-1-ol
CID 79235619
[1-(aminomethyl)cyclobutyl]-(2-methylquinolin-4-yl)methanol
CID 79235625
(4-fluoro-3-methylphenyl)-(2-methylquinolin-4-yl)methanol
CID 79233806
N-methyl-3-(2-methylquinolin-4-yl)butan-2-amine
CID 63199652
(3S)-3-amino-3-(2-methylquinolin-4-yl)propanamide
CID 79237707

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile?
The IUPAC name of 3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile (CID 79234976) is 3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile is Cc1cc(C(O)C(C)(C)C#N)c2ccccc2n1.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile?
The InChIKey is VFLFXKZZYCPMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-10-8-12(14(18)15(2,3)9-16)11-6-4-5-7-13(11)17-10/h4-8,14,18H,1-3H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile?
3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile has a molecular weight of 240.31 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile is sourced from PubChem (CID 79234976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).