4-({[2-(2,2-dimethyloxan-4-yl)ethyl]amino}methyl)-N,N-dimethylaniline

• ChemBase ID: 197666
• Molecular Formular: C18H30N2O
• Molecular Mass: 290.4436
• Monoisotopic Mass: 290.23581359
• SMILES: C1(OCCC(C1)CCNCc1ccc(N(C)C)cc1)(C)C
• Canonical SMILES: CN(c1ccc(cc1)CNCCC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H30N2O/c1-18(2)13-15(10-12-21-18)9-11-19-14-16-5-7-17(8-6-16)20(3)4/h5-8,15,19H,9-14H2,1-4H3
• InChIKey: LYNJWUUDXAXRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253576
• PubChem CID: 2835281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13662814
• LogD (pH = 7.4): 0.5684035
• Log P: 3.125192
• Molar Refractivity: 90.7631 cm^3
• Polarizability: 35.08113 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds