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

• ChemBase ID: 220580
• Molecular Formular: C17H28N2O2
• Molecular Mass: 292.41642
• Monoisotopic Mass: 292.21507815
• SMILES: C1(OCCC(C1)NCCNCc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CNCCNC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H28N2O2/c1-17(2)12-15(8-11-21-17)19-10-9-18-13-14-4-6-16(20-3)7-5-14/h4-7,15,18-19H,8-13H2,1-3H3
• InChIKey: AYCLXTMVMKDGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276490
• PubChem CID: 42648620

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6110015
• LogD (pH = 7.4): -0.68834734
• Log P: 1.6678578
• Molar Refractivity: 86.0261 cm^3
• Polarizability: 34.284107 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds