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

• ChemBase ID: 14456
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(cc(ccc1)C)CNCC1CCCO1
• Canonical SMILES: Cc1cccc(c1)CNCC1CCCO1
• InChI: InChI=1S/C13H19NO/c1-11-4-2-5-12(8-11)9-14-10-13-6-3-7-15-13/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3
• InChIKey: PPDHTNFZZGECOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(3-methylphenyl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: (3-Methylbenzyl)(tetrahydrofuran-2-ylmethyl)amine hydrochloride; (3-Methyl-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine; (3-methylbenzyl)(tetrahydrofuran-2-ylmethyl)amine

Database IDs

• CAS Number: 356530-65-9
• MDL Number: MFCD03210635; MFCD03930958
• PubChem SID: 160977763
• PubChem CID: 2904139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6758719
• LogD (pH = 7.4): 0.5621178
• Log P: 2.4636052
• Molar Refractivity: 62.6019 cm^3
• Polarizability: 24.650164 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.593

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl