{[4-(3-methylbutoxy)phenyl]methyl}(oxolan-2-ylmethyl)amine

• ChemBase ID: 29057
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: O1C(CNCc2ccc(cc2)OCCC(C)C)CCC1
• Canonical SMILES: CC(CCOc1ccc(cc1)CNCC1CCCO1)C
• InChI: InChI=1S/C17H27NO2/c1-14(2)9-11-20-16-7-5-15(6-8-16)12-18-13-17-4-3-10-19-17/h5-8,14,17-18H,3-4,9-13H2,1-2H3
• InChIKey: GFZGMVKBJPALNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(3-methylbutoxy)phenyl]methyl}(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[4-(3-methylbutoxy)phenyl]methyl}(oxolan-2-ylmethyl)amine
• Synonyms: [4-(Isopentyloxy)phenyl]-N-(tetrahydro-2-furanylmethyl)methanamine

Database IDs

• MDL Number: MFCD10687697
• PubChem SID: 160992364
• PubChem CID: 43079292

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29130456
• LogD (pH = 7.4): 1.6126741
• Log P: 3.4034305
• Molar Refractivity: 82.4461 cm^3
• Polarizability: 32.75997 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false