N-p-Benzeneacetonitrile-menthanecarboxamide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | N-p-Benzeneacetonitrile-menthanecarboxamide |
| CAS number | 852379-28-3 |
| JECFA number | 2009 |
| Flavouring type | substances |
| FL No. | 16.117 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 25113851 |
| IUPAC Name | N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide |
| InChI | InChI=1S/C19H26N2O/c1-13(2)17-9-4-14(3)12-18(17)19(22)21-16-7-5-15(6-8-16)10-11-20/h5-8,13-14,17-18H,4,9-10,12H2,1-3H3,(H,21,22) |
| InChI Key | FPJRGEOLQICYQZ-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(C(C1)C(=O)NC2=CC=C(C=C2)CC#N)C(C)C |
| Molecular Formula | C19H26N2O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 298.43 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 414.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 I A A A A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B A A A A H g A Q A A A A D Q i B m A A y w I L A A A C Y B i V S U A C C A A A h A g A I i A E A Z I g I o D L A k Z G E I A h g l A D I y A 8 Y i M C O i A A A A A A A A A C Q A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 52.9 |
| Monoisotopic Mass | 298.205 |
| Exact Mass | 298.205 |
| XLogP3 | None |
| XLogP3-AA | 4.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aromatic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aromatic monoterpenoid - Monocyclic monoterpenoid - P-menthane monoterpenoid - Benzyl-cyanide - Anilide - N-arylamide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Nitrile - Carbonitrile - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Cyanide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
From ClassyFire