[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methanamine

• ChemBase ID: 61968
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: c1(c(OCC2OCCC2)ccc(c1)CN)OC
• Canonical SMILES: COc1cc(CN)ccc1OCC1CCCO1
• InChI: InChI=1S/C13H19NO3/c1-15-13-7-10(8-14)4-5-12(13)17-9-11-3-2-6-16-11/h4-5,7,11H,2-3,6,8-9,14H2,1H3
• InChIKey: ZSKDHYZLZGYADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methanamine
• IUPAC Traditional name: [3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methanamine
• Synonyms: 3-Methoxy-4-(tetrahydro-furan-2-ylmethoxy)-benzylamine; 1-[3-methoxy-4-(tetrahydrofuran-2-ylmethoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD09040094
• PubChem SID: 162027707
• PubChem CID: 16772572

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7779443
• LogD (pH = 7.4): -0.78180164
• Log P: 1.2022607
• Molar Refractivity: 65.7125 cm^3
• Polarizability: 26.057903 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.117

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%