benzyl({2-[(2,2-dimethyloxan-4-yl)amino]ethyl})amine

• ChemBase ID: 220555
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: C1(OCCC(C1)NCCNCc1ccccc1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)NCCNCc1ccccc1
• InChI: InChI=1S/C16H26N2O/c1-16(2)12-15(8-11-19-16)18-10-9-17-13-14-6-4-3-5-7-14/h3-7,15,17-18H,8-13H2,1-2H3
• InChIKey: RDARAEKYSXYQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({2-[(2,2-dimethyloxan-4-yl)amino]ethyl})amine
• IUPAC Traditional name: benzyl({2-[(2,2-dimethyloxan-4-yl)amino]ethyl})amine

Database IDs

• PubChem SID: 164276465
• PubChem CID: 42648613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5286732
• LogD (pH = 7.4): -0.55270815
• Log P: 1.825529
• Molar Refractivity: 79.5629 cm^3
• Polarizability: 31.789501 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds