benzyl(methyl)(oxiran-2-ylmethyl)amine

• ChemBase ID: 267211
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: O1C(C1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1ccccc1)CC1OC1
• InChI: InChI=1S/C11H15NO/c1-12(8-11-9-13-11)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
• InChIKey: CXGKOQYNBRYUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(methyl)(oxiran-2-ylmethyl)amine
• IUPAC Traditional name: benzyl(methyl)(oxiran-2-ylmethyl)amine
• Synonyms: benzyl(methyl)(oxiran-2-ylmethyl)amine

Database IDs

• MDL Number: MFCD09815892
• PubChem SID: 164323121
• PubChem CID: 12364326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0028454
• LogD (pH = 7.4): 0.76574254
• Log P: 1.7559092
• Molar Refractivity: 53.3454 cm^3
• Polarizability: 21.03808 Å^3
• Polar Surface Area: 15.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.858

Product Information

• Purity: 95%