(3-methoxypropyl)(methyl){2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}amine

• ChemBase ID: 236483
• Molecular Formular: C19H32BNO4
• Molecular Mass: 349.27268
• Monoisotopic Mass: 349.24243891
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)OCCN(CCCOC)C
• Canonical SMILES: COCCCN(CCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C19H32BNO4/c1-18(2)19(3,4)25-20(24-18)16-8-10-17(11-9-16)23-15-13-21(5)12-7-14-22-6/h8-11H,7,12-15H2,1-6H3
• InChIKey: ZZAKCBUXPMILGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxypropyl)(methyl){2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}amine
• IUPAC Traditional name: (3-methoxypropyl)(methyl){2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}amine
• Synonyms: (3-methoxypropyl)(methyl){2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}amine

Database IDs

• MDL Number: MFCD22369820
• PubChem SID: 164292393
• PubChem CID: 71755722

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21206586
• LogD (pH = 7.4): 1.9466196
• Log P: 3.5141
• Molar Refractivity: 96.1043 cm^3
• Polarizability: 39.785416 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.313

Product Information

• Purity: 95%