4,4-dimethoxy-4-phenylbutanenitrile

C12H15NO2 — CID 13065938

IUPAC4,4-dimethoxy-4-phenylbutanenitrile
SMILESCOC(CCC#N)(OC)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-14-12(15-2,9-6-10-13)11-7-4-3-5-8-11/h3-5,7-8H,6,9H2,1-2H3
InChIKeyNNEMOLRRSGGOPH-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.44
Rot. Bonds5

About 4,4-dimethoxy-4-phenylbutanenitrile

4,4-dimethoxy-4-phenylbutanenitrile (PubChem CID 13065938) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4,4-dimethoxy-4-phenylbutanenitrile.

Molecular Properties

Compound Name4,4-dimethoxy-4-phenylbutanenitrile
PubChem CID13065938
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4,4-dimethoxy-4-phenylbutanenitrile
SMILESCOC(CCC#N)(OC)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-14-12(15-2,9-6-10-13)11-7-4-3-5-8-11/h3-5,7-8H,6,9H2,1-2H3
InChIKeyNNEMOLRRSGGOPH-UHFFFAOYSA-N
XLogP2.44
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile
CID 12960031
6-methoxy-4,4-diphenylhex-5-enenitrile
CID 54024114
4,4-difluoro-4-phenylbutanenitrile
CID 116840833
4,4-diphenyl-4-sulfanylbutanenitrile
CID 174714594
4-(3,3-dimethoxy-3-phenylpropyl)phenol
CID 175486345
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
(3-cyano-1,1-diphenylpropyl) formate
CID 173340031
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
(1-deuterio-2,2-dimethoxy-2-phenylethyl)benzene
CID 175720305
4-(2-phenylpropan-2-yloxy)butanenitrile
CID 174653119
N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide
CID 110673080
4,4-difluoro-4-(3-methoxyphenyl)butanenitrile
CID 116840953

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-4-phenylbutanenitrile?
The IUPAC name of 4,4-dimethoxy-4-phenylbutanenitrile (CID 13065938) is 4,4-dimethoxy-4-phenylbutanenitrile.
What is the SMILES notation for 4,4-dimethoxy-4-phenylbutanenitrile?
The canonical SMILES for 4,4-dimethoxy-4-phenylbutanenitrile is COC(CCC#N)(OC)c1ccccc1.
What is the InChIKey of 4,4-dimethoxy-4-phenylbutanenitrile?
The InChIKey is NNEMOLRRSGGOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-14-12(15-2,9-6-10-13)11-7-4-3-5-8-11/h3-5,7-8H,6,9H2,1-2H3.
What are the key properties of 4,4-dimethoxy-4-phenylbutanenitrile?
4,4-dimethoxy-4-phenylbutanenitrile has a molecular weight of 205.26 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-4-phenylbutanenitrile is sourced from PubChem (CID 13065938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).