2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile

C13H15NO — CID 5315425

IUPAC2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile
SMILESCC(C)=CCOc1ccc(CC#N)cc1
InChIInChI=1S/C13H15NO/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8H,7,10H2,1-2H3
InChIKeyPIVHWVTWFKBBMW-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.10
Rot. Bonds4

About 2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile

2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile (PubChem CID 5315425) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile
PubChem CID5315425
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile
SMILESCC(C)=CCOc1ccc(CC#N)cc1
InChIInChI=1S/C13H15NO/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8H,7,10H2,1-2H3
InChIKeyPIVHWVTWFKBBMW-UHFFFAOYSA-N
XLogP3.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 60878952
1-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol
CID 115495898
1-(3-methylbut-2-enoxy)-4-phenylmethoxybenzene
CID 132530536
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
(Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile
CID 13468551
2-[4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
CID 14579126
2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
CID 43289842
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
CID 43243668
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243687
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile (CID 5315425) is 2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile is CC(C)=CCOc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile?
The InChIKey is PIVHWVTWFKBBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8H,7,10H2,1-2H3.
What are the key properties of 2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile?
2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile has a molecular weight of 201.27 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile is sourced from PubChem (CID 5315425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).