5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile

C18H27NO2 — CID 65257858

IUPAC5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile
SMILESCOc1ccc(OCCCC(C)(C)C#N)c(C(C)(C)C)c1
InChIInChI=1S/C18H27NO2/c1-17(2,3)15-12-14(20-6)8-9-16(15)21-11-7-10-18(4,5)13-19/h8-9,12H,7,10-11H2,1-6H3
InChIKeyDJXRJZGASZBVRU-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.70
Rot. Bonds6

About 5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile

5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile (PubChem CID 65257858) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile
PubChem CID65257858
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile
SMILESCOc1ccc(OCCCC(C)(C)C#N)c(C(C)(C)C)c1
InChIInChI=1S/C18H27NO2/c1-17(2,3)15-12-14(20-6)8-9-16(15)21-11-7-10-18(4,5)13-19/h8-9,12H,7,10-11H2,1-6H3
InChIKeyDJXRJZGASZBVRU-UHFFFAOYSA-N
XLogP4.70
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-amino-4-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106708281
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentan-1-amine
CID 65256212
1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
CID 43135423
5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile
CID 82002620
6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708799
4-[4-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65249827
5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 103866440
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256732
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65253720
2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20991426
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile (CID 65257858) is 5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile is COc1ccc(OCCCC(C)(C)C#N)c(C(C)(C)C)c1.
What is the InChIKey of 5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile?
The InChIKey is DJXRJZGASZBVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17(2,3)15-12-14(20-6)8-9-16(15)21-11-7-10-18(4,5)13-19/h8-9,12H,7,10-11H2,1-6H3.
What are the key properties of 5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile?
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile has a molecular weight of 289.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65257858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).