(2H3)methyl(naphthalen-1-ylmethyl)[(2E)-3-phenylprop-2-en-1-yl]amine hydrochloride

• ChemBase ID: 174909
• Molecular Formular: C21H22ClN
• Molecular Mass: 323.85908
• Monoisotopic Mass: 323.14407739
• SMILES: c12c(cccc1CN(C/C=C/c1ccccc1)C)cccc2.Cl
• Canonical SMILES: CN(Cc1cccc2c1cccc2)C/C=C/c1ccccc1.Cl
• InChI: InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+
• InChIKey: OLUNPKFOFGZHRT-YGCVIUNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl(naphthalen-1-ylmethyl)[(2E)-3-phenylprop-2-en-1-yl]amine hydrochloride
• IUPAC Traditional name: (^2H₃)methyl(naphthalen-1-ylmethyl)[(2E)-3-phenylprop-2-en-1-yl]amine hydrochloride
• Synonyms: E)-N-(Methyl-d3)-N-(3-phenyl-2-propen-1-yl)-1-naphthalenemethanamine Hydrochloride; (E)-N-Cinnamyl-N-(methyl-d3)-1-naphthalenemethanamine Hydrochloride; AW 105-843-d3; Exoderil-d3; Naftifungin-d3; Naftin-d3; SN 105-843-d3; Naftifine-d3 Hydrochloride

Database IDs

• PubChem SID: 164230819
• PubChem CID: 71750894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0022733
• LogD (pH = 7.4): 3.5597782
• Log P: 5.238508
• Molar Refractivity: 95.9821 cm^3
• Polarizability: 38.28095 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 172-174°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N213102

Labelled Naftifine (N213100). Antimycotic allylamine. An antifungal (topical) agent.

REFERENCES

• Georgopoulos, A., et al.: Antimicrob. Ag. Chemother., 19, 386 (1981)
• Meingassner, J.C., et al.: J. Invest. Dermatol., 77, 444 (1981)
• Paltauf, F., et al.: Biochim Biophys. Acta, 712, 268 (1981)
• Aggarwal, D., et al.: J. Pharm. Pharmacol., 56, 1509 (2004)