3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile

C17H19N3O2 — CID 173055117

IUPAC3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile
SMILESN#CCCOCc1ccc(CCC#N)cc1COCCC#N
InChIInChI=1S/C17H19N3O2/c18-7-1-4-15-5-6-16(13-21-10-2-8-19)17(12-15)14-22-11-3-9-20/h5-6,12H,1-4,10-11,13-14H2
InChIKeyFFQAPASSXAWLLV-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.00
Rot. Bonds10

About 3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile

3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile (PubChem CID 173055117) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile
PubChem CID173055117
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile
SMILESN#CCCOCc1ccc(CCC#N)cc1COCCC#N
InChIInChI=1S/C17H19N3O2/c18-7-1-4-15-5-6-16(13-21-10-2-8-19)17(12-15)14-22-11-3-9-20/h5-6,12H,1-4,10-11,13-14H2
InChIKeyFFQAPASSXAWLLV-UHFFFAOYSA-N
XLogP3.00
TPSA89.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile
CID 130850533
3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile
CID 70814826
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
3-naphthalen-2-ylpropanenitrile
CID 13308301
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
CID 67069748
ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
CID 134644382
3-(3-formyl-4-iodophenyl)propanenitrile
CID 130971826
3-(3,5-dihydroxyphenyl)propanenitrile
CID 131075643
3-[4-(hydroxymethyl)phenyl]propanenitrile
CID 84764367
3-[3-(dimethoxymethyl)phenyl]propanenitrile
CID 84778476
3-(2-methyl-1H-indol-5-yl)propanenitrile
CID 116996268

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile?
The IUPAC name of 3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile (CID 173055117) is 3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile?
The canonical SMILES for 3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile is N#CCCOCc1ccc(CCC#N)cc1COCCC#N.
What is the InChIKey of 3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile?
The InChIKey is FFQAPASSXAWLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c18-7-1-4-15-5-6-16(13-21-10-2-8-19)17(12-15)14-22-11-3-9-20/h5-6,12H,1-4,10-11,13-14H2.
What are the key properties of 3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile?
3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile has a molecular weight of 297.36 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile is sourced from PubChem (CID 173055117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).