methyl[(2-phenyloxan-3-yl)methyl]amine

• ChemBase ID: 266225
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: C1(C(CNC)CCCO1)c1ccccc1
• Canonical SMILES: CNCC1CCCOC1c1ccccc1
• InChI: InChI=1S/C13H19NO/c1-14-10-12-8-5-9-15-13(12)11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-10H2,1H3
• InChIKey: ZXKAIBMKDZEEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-phenyloxan-3-yl)methyl]amine
• IUPAC Traditional name: methyl[(2-phenyloxan-3-yl)methyl]amine
• Synonyms: methyl[(2-phenyloxan-3-yl)methyl]amine

Database IDs

• MDL Number: MFCD15209621
• PubChem SID: 164322135
• PubChem CID: 47002630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1715695
• LogD (pH = 7.4): -0.5931347
• Log P: 2.0547054
• Molar Refractivity: 62.1709 cm^3
• Polarizability: 24.7277 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.291

Product Information

• Purity: 95%