[(4-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine hydrochloride

• ChemBase ID: 21796
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: O1C(CNCc2ccc(cc2)OC)CCC1.Cl
• Canonical SMILES: COc1ccc(cc1)CNCC1CCCO1.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-15-12-6-4-11(5-7-12)9-14-10-13-3-2-8-16-13;/h4-7,13-14H,2-3,8-10H2,1H3;1H
• InChIKey: FDSCNVNMEVRAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [(4-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine hydrochloride
• Synonyms: (4-Methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-methanamine hydrochloride

Database IDs

• MDL Number: MFCD03930962
• PubChem SID: 160985103
• PubChem CID: 16641246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3200688
• LogD (pH = 7.4): 8.085354E-5
• Log P: 1.7925124
• Molar Refractivity: 64.0239 cm^3
• Polarizability: 25.382685 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false