3-(2-tert-butyl-5-methylphenoxy)propanenitrile

C14H19NO — CID 2342153

IUPAC3-(2-tert-butyl-5-methylphenoxy)propanenitrile
SMILESCc1ccc(C(C)(C)C)c(OCCC#N)c1
InChIInChI=1S/C14H19NO/c1-11-6-7-12(14(2,3)4)13(10-11)16-9-5-8-15/h6-7,10H,5,9H2,1-4H3
InChIKeyWAFFCIZAUSHZMT-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.59
Rot. Bonds3

About 3-(2-tert-butyl-5-methylphenoxy)propanenitrile

3-(2-tert-butyl-5-methylphenoxy)propanenitrile (PubChem CID 2342153) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-(2-tert-butyl-5-methylphenoxy)propanenitrile.

Molecular Properties

Compound Name3-(2-tert-butyl-5-methylphenoxy)propanenitrile
PubChem CID2342153
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-(2-tert-butyl-5-methylphenoxy)propanenitrile
SMILESCc1ccc(C(C)(C)C)c(OCCC#N)c1
InChIInChI=1S/C14H19NO/c1-11-6-7-12(14(2,3)4)13(10-11)16-9-5-8-15/h6-7,10H,5,9H2,1-4H3
InChIKeyWAFFCIZAUSHZMT-UHFFFAOYSA-N
XLogP3.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-5-methylphenoxy)propanenitrile?
The IUPAC name of 3-(2-tert-butyl-5-methylphenoxy)propanenitrile (CID 2342153) is 3-(2-tert-butyl-5-methylphenoxy)propanenitrile.
What is the SMILES notation for 3-(2-tert-butyl-5-methylphenoxy)propanenitrile?
The canonical SMILES for 3-(2-tert-butyl-5-methylphenoxy)propanenitrile is Cc1ccc(C(C)(C)C)c(OCCC#N)c1.
What is the InChIKey of 3-(2-tert-butyl-5-methylphenoxy)propanenitrile?
The InChIKey is WAFFCIZAUSHZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-11-6-7-12(14(2,3)4)13(10-11)16-9-5-8-15/h6-7,10H,5,9H2,1-4H3.
What are the key properties of 3-(2-tert-butyl-5-methylphenoxy)propanenitrile?
3-(2-tert-butyl-5-methylphenoxy)propanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-5-methylphenoxy)propanenitrile is sourced from PubChem (CID 2342153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).