2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane

C18H29NO3 — CID 145475505

IUPAC2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
SMILESCC.COc1ccc(C(C#N)(CCCO)C(C)C)cc1OC
InChIInChI=1S/C16H23NO3.C2H6/c1-12(2)16(11-17,8-5-9-18)13-6-7-14(19-3)15(10-13)20-4;1-2/h6-7,10,12,18H,5,8-9H2,1-4H3;1-2H3
InChIKeyUFFWINVPURVLRL-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.92
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane

2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane (PubChem CID 145475505) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
PubChem CID145475505
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
SMILESCC.COc1ccc(C(C#N)(CCCO)C(C)C)cc1OC
InChIInChI=1S/C16H23NO3.C2H6/c1-12(2)16(11-17,8-5-9-18)13-6-7-14(19-3)15(10-13)20-4;1-2/h6-7,10,12,18H,5,8-9H2,1-4H3;1-2H3
InChIKeyUFFWINVPURVLRL-UHFFFAOYSA-N
XLogP3.92
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile;ethane
CID 145475494
2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile
CID 59412306
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile
CID 138402817
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane (CID 145475505) is 2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane is CC.COc1ccc(C(C#N)(CCCO)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane?
The InChIKey is UFFWINVPURVLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3.C2H6/c1-12(2)16(11-17,8-5-9-18)13-6-7-14(19-3)15(10-13)20-4;1-2/h6-7,10,12,18H,5,8-9H2,1-4H3;1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane?
2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane has a molecular weight of 307.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane is sourced from PubChem (CID 145475505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).