{6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]hexan-2-yl}(ethyl)amine

• ChemBase ID: 271724
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: c12OC(Cc1cccc2OCCCCC(NCC)C)(C)C
• Canonical SMILES: CCNC(CCCCOc1cccc2c1OC(C2)(C)C)C
• InChI: InChI=1S/C18H29NO2/c1-5-19-14(2)9-6-7-12-20-16-11-8-10-15-13-18(3,4)21-17(15)16/h8,10-11,14,19H,5-7,9,12-13H2,1-4H3
• InChIKey: NAVIFKDSHOZYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]hexan-2-yl}(ethyl)amine
• IUPAC Traditional name: {6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]hexan-2-yl}(ethyl)amine
• Synonyms: {6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]hexan-2-yl}(ethyl)amine

Database IDs

• MDL Number: MFCD18089416
• PubChem SID: 164327634
• PubChem CID: 50987970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5884662
• LogD (pH = 7.4): 0.8530727
• Log P: 3.825814
• Molar Refractivity: 87.3538 cm^3
• Polarizability: 34.51336 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.536

Product Information

• Purity: 95%