[2-(2-benzylphenoxy)ethyl]dimethylamine

• ChemBase ID: 130355
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: O(c1ccccc1Cc1ccccc1)CCN(C)C
• Canonical SMILES: CN(CCOc1ccccc1Cc1ccccc1)C
• InChI: InChI=1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
• InChIKey: IZRPKIZLIFYYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-benzylphenoxy)ethyl]dimethylamine
• IUPAC Traditional name: phenyltoloxamine
• Synonyms: Phenyltoloxamine

Database IDs

• CAS Number: 92-12-6
• PubChem SID: 162224634
• PubChem CID: 7077
• CHEMBL: 186720
• Chemspider ID: 6810
• Unique Ingredient Identifier: K65LB6598J
• Wikipedia Title: Phenyltoloxamine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8517679
• LogD (pH = 7.4): 2.5341258
• Log P: 3.926013
• Molar Refractivity: 80.2775 cm^3
• Polarizability: 31.318972 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: oral
• Legal Status: OTC (US)
• Pregnancy Category: C (US)