[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 18277
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: O1c2c(CC1C)cc(cc2)CNCC1OCCC1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CNCC1CCCO1
• InChI: InChI=1S/C15H21NO2/c1-11-7-13-8-12(4-5-15(13)18-11)9-16-10-14-3-2-6-17-14/h4-5,8,11,14,16H,2-3,6-7,9-10H2,1H3
• InChIKey: BVJLJADGPBUSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: (2-Methyl-2,3-dihydro-benzofuran-5-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD08056147
• PubChem SID: 160981584
• PubChem CID: 6486606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8653822
• LogD (pH = 7.4): 0.4499593
• Log P: 2.248976
• Molar Refractivity: 71.7523 cm^3
• Polarizability: 28.25754 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false