(oxolan-2-ylmethyl)({[4-(propan-2-yl)phenyl]methyl})amine

• ChemBase ID: 13260
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: C(NCC1CCCO1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CNCC1CCCO1)C
• InChI: InChI=1S/C15H23NO/c1-12(2)14-7-5-13(6-8-14)10-16-11-15-4-3-9-17-15/h5-8,12,15-16H,3-4,9-11H2,1-2H3
• InChIKey: MOLBNKNCTMSTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)({[4-(propan-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: [(4-isopropylphenyl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: (4-Isopropyl-benzyl)-(tetrahydro-furan-2-yl-methyl)-amine

Database IDs

• MDL Number: MFCD03446308
• PubChem SID: 160976567
• PubChem CID: 3150965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.056322023
• LogD (pH = 7.4): 1.2964169
• Log P: 3.1951928
• Molar Refractivity: 71.7515 cm^3
• Polarizability: 28.34067 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false