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

• ChemBase ID: 14457
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(CNCC2CCCO2)c(cccc1)C
• Canonical SMILES: Cc1ccccc1CNCC1CCCO1
• InChI: InChI=1S/C13H19NO/c1-11-5-2-3-6-12(11)9-14-10-13-7-4-8-15-13/h2-3,5-6,13-14H,4,7-10H2,1H3
• InChIKey: NOSBDNDRXZHFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 356531-12-9
• MDL Number: MFCD03210722; MFCD03930956
• PubChem SID: 160977764
• PubChem CID: 3144564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.68374634
• LogD (pH = 7.4): 0.52559763
• Log P: 2.4636052
• Molar Refractivity: 62.6019 cm^3
• Polarizability: 24.650393 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.554

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl