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

• ChemBase ID: 12980
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1c(ccc(c1)CNCC1CCCO1)OC
• Canonical SMILES: COc1ccc(cc1)CNCC1CCCO1
• InChI: InChI=1S/C13H19NO2/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
• InChIKey: ZJXNNHXMTOVMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(4-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: (4-Methoxy-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine; (4-methoxybenzyl)(tetrahydrofuran-2-ylmethyl)amine

Database IDs

• CAS Number: 356537-07-0
• MDL Number: MFCD03211043
• PubChem SID: 160976287
• PubChem CID: 3144568

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