{[2-(hexyloxy)phenyl]methyl}(oxolan-2-ylmethyl)amine

• ChemBase ID: 29056
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: c1(c(OCCCCCC)cccc1)CNCC1OCCC1
• Canonical SMILES: CCCCCCOc1ccccc1CNCC1CCCO1
• InChI: InChI=1S/C18H29NO2/c1-2-3-4-7-12-21-18-11-6-5-9-16(18)14-19-15-17-10-8-13-20-17/h5-6,9,11,17,19H,2-4,7-8,10,12-15H2,1H3
• InChIKey: PXLSEKFYYRXMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(hexyloxy)phenyl]methyl}(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[2-(hexyloxy)phenyl]methyl}(oxolan-2-ylmethyl)amine
• Synonyms: [2-(Hexyloxy)phenyl]-N-(tetrahydro-2-furanylmethyl)methanamine

Database IDs

• MDL Number: MFCD10687696
• PubChem SID: 160992363
• PubChem CID: 46736212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0737959
• LogD (pH = 7.4): 2.6673677
• Log P: 4.005549
• Molar Refractivity: 87.0995 cm^3
• Polarizability: 34.60525 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false