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

• ChemBase ID: 13269
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: c1cc(c(c(c1)CNCC1CCCO1)OC)OC
• Canonical SMILES: COc1c(CNCC2CCCO2)cccc1OC
• InChI: InChI=1S/C14H21NO3/c1-16-13-7-3-5-11(14(13)17-2)9-15-10-12-6-4-8-18-12/h3,5,7,12,15H,4,6,8-10H2,1-2H3
• InChIKey: KRKRFPVLDYQKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dimethoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(2,3-dimethoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: (2,3-Dimethoxy-benzyl)-(tetrahydro-furan-2-yl-methyl)-amine

Database IDs

• MDL Number: MFCD03724435
• PubChem SID: 160976576
• PubChem CID: 3150968

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2316386
• LogD (pH = 7.4): 0.40908268
• Log P: 1.6348411
• Molar Refractivity: 70.4871 cm^3
• Polarizability: 27.898972 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false