[4-(2-methylphenyl)oxan-4-yl]methanamine

• ChemBase ID: 263240
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(C2(CN)CCOCC2)c(C)cccc1
• Canonical SMILES: NCC1(CCOCC1)c1ccccc1C
• InChI: InChI=1S/C13H19NO/c1-11-4-2-3-5-12(11)13(10-14)6-8-15-9-7-13/h2-5H,6-10,14H2,1H3
• InChIKey: UCUIYAITKWWGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methylphenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(2-methylphenyl)oxan-4-yl]methanamine
• Synonyms: [4-(2-methylphenyl)oxan-4-yl]methanamine

Database IDs

• MDL Number: MFCD10689892
• PubChem SID: 164319150
• PubChem CID: 28949360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1652067
• LogD (pH = 7.4): -0.21702918
• Log P: 1.8215542
• Molar Refractivity: 62.7466 cm^3
• Polarizability: 24.57114 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.594

Product Information

• Purity: 95%