(oxolan-2-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase ID: 13271
• Molecular Formular: C15H23NO4
• Molecular Mass: 281.34742
• Monoisotopic Mass: 281.16270822
• SMILES: C1CC(OC1)CNCc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(CNCC2CCCO2)ccc(c1OC)OC
• InChI: InChI=1S/C15H23NO4/c1-17-13-7-6-11(14(18-2)15(13)19-3)9-16-10-12-5-4-8-20-12/h6-7,12,16H,4-5,8-10H2,1-3H3
• InChIKey: IOTCZIWATHDQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: (oxolan-2-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• Synonyms: (Tetrahydro-furan-2-ylmethyl)-(2,3,4-trimethoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD03724436
• PubChem SID: 160976578
• PubChem CID: 3150970

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.351025
• LogD (pH = 7.4): 0.3110284
• Log P: 1.4771699
• Molar Refractivity: 76.9503 cm^3
• Polarizability: 30.42589 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false