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

• ChemBase ID: 12978
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1c(ccc(c1)CNCC1CCCO1)C
• Canonical SMILES: Cc1ccc(cc1)CNCC1CCCO1
• InChI: InChI=1S/C13H19NO/c1-11-4-6-12(7-5-11)9-14-10-13-3-2-8-15-13/h4-7,13-14H,2-3,8-10H2,1H3
• InChIKey: RYOHDRPJJLVPCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methylphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(4-methylphenyl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: (4-Methyl-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine; (4-methylbenzyl)(tetrahydrofuran-2-ylmethyl)amine

Database IDs

• CAS Number: 202199-07-3
• MDL Number: MFCD03210672
• PubChem SID: 160976285
• PubChem CID: 3144563

CALCULATED PROPERTIES

• Log P: 2.4636052
• Molar Refractivity: 62.6019 cm^3
• Polarizability: 24.650126 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.67848724
• LogD (pH = 7.4): 0.55026144

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false