3-[4-(2-methoxyethoxy)phenyl]propanenitrile

C12H15NO2 — CID 98014003

IUPAC3-[4-(2-methoxyethoxy)phenyl]propanenitrile
SMILESCOCCOc1ccc(CCC#N)cc1
InChIInChI=1S/C12H15NO2/c1-14-9-10-15-12-6-4-11(5-7-12)3-2-8-13/h4-7H,2-3,9-10H2,1H3
InChIKeyCINHVFQYPUJILB-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.17
Rot. Bonds6

About 3-[4-(2-methoxyethoxy)phenyl]propanenitrile

3-[4-(2-methoxyethoxy)phenyl]propanenitrile (PubChem CID 98014003) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-methoxyethoxy)phenyl]propanenitrile
PubChem CID98014003
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-[4-(2-methoxyethoxy)phenyl]propanenitrile
SMILESCOCCOc1ccc(CCC#N)cc1
InChIInChI=1S/C12H15NO2/c1-14-9-10-15-12-6-4-11(5-7-12)3-2-8-13/h4-7H,2-3,9-10H2,1H3
InChIKeyCINHVFQYPUJILB-UHFFFAOYSA-N
XLogP2.17
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.17
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

3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
CID 67069748
2-[4-(2-methoxyethyl)phenoxy]acetonitrile
CID 43237929
3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile
CID 58369848
1-(2-methoxyethoxy)-4-(3-methylbutyl)benzene
CID 156727019
3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile
CID 84789993
2-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethanamine
CID 152682360
dichloroplatinum;ethane;bis(3-(4-methoxyphenyl)propanenitrile)
CID 143736973
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
1-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylmethanamine
CID 166879761
6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710432
2-[2-[4-(2-methoxyethoxy)phenyl]ethyl]oxirane
CID 88773200

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethoxy)phenyl]propanenitrile?
The IUPAC name of 3-[4-(2-methoxyethoxy)phenyl]propanenitrile (CID 98014003) is 3-[4-(2-methoxyethoxy)phenyl]propanenitrile.
What is the SMILES notation for 3-[4-(2-methoxyethoxy)phenyl]propanenitrile?
The canonical SMILES for 3-[4-(2-methoxyethoxy)phenyl]propanenitrile is COCCOc1ccc(CCC#N)cc1.
What is the InChIKey of 3-[4-(2-methoxyethoxy)phenyl]propanenitrile?
The InChIKey is CINHVFQYPUJILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-14-9-10-15-12-6-4-11(5-7-12)3-2-8-13/h4-7H,2-3,9-10H2,1H3.
What are the key properties of 3-[4-(2-methoxyethoxy)phenyl]propanenitrile?
3-[4-(2-methoxyethoxy)phenyl]propanenitrile has a molecular weight of 205.26 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethoxy)phenyl]propanenitrile is sourced from PubChem (CID 98014003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).