(2H3)methyl(naphthalen-2-ylmethyl)amine

• ChemBase ID: 174013
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: c12c(ccc(c1)CNC)cccc2
• Canonical SMILES: CNCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H13N/c1-13-9-10-6-7-11-4-2-3-5-12(11)8-10/h2-8,13H,9H2,1H3
• InChIKey: SSNISTUBYRMYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl(naphthalen-2-ylmethyl)amine
• IUPAC Traditional name: (^2H₃)methyl(naphthalen-2-ylmethyl)amine
• Synonyms: N-(Methyl-d3)-2-naphthalenemethanamine; (Methyl-d3)(naphthalen-2-ylmethyl)amine; N-(Methyl-d3)-N-(2-naphthylmethyl)amine; N-(Methyl-d3)-N-[(naphthalen-2-yl)methyl]amine; Methyl-2-naphthalenemethylamine-d3

Database IDs

• PubChem SID: 164229923
• PubChem CID: 71750473

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.68079966
• LogD (pH = 7.4): 0.2165857
• Log P: 2.5210714
• Molar Refractivity: 55.7562 cm^3
• Polarizability: 23.242409 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M323147

A labelled intermediate in the preparation of detoxification inhibitors of the crucifer phytoalexin Brassinin, as potential fungicides against Leptosphaeria maculans.

REFERENCES

• Gaspari, P., et al.: J. Med. Chem., 49, 684 (2006)
• Pedras, M., et al.: Bioorg. Med. Chem., 14, 714 (2006)