2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile

C18H27NO — CID 43367422

IUPAC2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
SMILESCC(C#N)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C18H27NO/c1-14(11-19)12-20-16-9-7-15(8-10-16)18(5,6)13-17(2,3)4/h7-10,14H,12-13H2,1-6H3
InChIKeyZPQRERYITWMQNS-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.94
Rot. Bonds5

About 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile

2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile (PubChem CID 43367422) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
PubChem CID43367422
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
SMILESCC(C#N)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C18H27NO/c1-14(11-19)12-20-16-9-7-15(8-10-16)18(5,6)13-17(2,3)4/h7-10,14H,12-13H2,1-6H3
InChIKeyZPQRERYITWMQNS-UHFFFAOYSA-N
XLogP4.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile
CID 22688446
3-(4-methoxyphenoxy)-2-methylpropanenitrile
CID 43367443
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 43537499
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
CID 144516438
1-methoxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-amine
CID 107506531
[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
CID 27532172
ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium
CID 43842249
1-(diethylamino)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807375
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
CID 43367500
2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride
CID 174237647
1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 174932770
potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide
CID 63703366

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile?
The IUPAC name of 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile (CID 43367422) is 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile.
What is the SMILES notation for 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile?
The canonical SMILES for 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile is CC(C#N)COc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile?
The InChIKey is ZPQRERYITWMQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-14(11-19)12-20-16-9-7-15(8-10-16)18(5,6)13-17(2,3)4/h7-10,14H,12-13H2,1-6H3.
What are the key properties of 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile?
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile has a molecular weight of 273.42 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile is sourced from PubChem (CID 43367422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).