[3-(dimethylamino)propyl][(2,2-dimethyloxan-4-yl)methyl]amine

• ChemBase ID: 202605
• Molecular Formular: C13H28N2O
• Molecular Mass: 228.37422
• Monoisotopic Mass: 228.22016353
• SMILES: C1(OCCC(C1)CNCCCN(C)C)(C)C
• Canonical SMILES: CN(CCCNCC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C13H28N2O/c1-13(2)10-12(6-9-16-13)11-14-7-5-8-15(3)4/h12,14H,5-11H2,1-4H3
• InChIKey: SLEPVAIBAAAITG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)propyl][(2,2-dimethyloxan-4-yl)methyl]amine
• IUPAC Traditional name: [3-(dimethylamino)propyl][(2,2-dimethyloxan-4-yl)methyl]amine

Database IDs

• PubChem SID: 164258515
• PubChem CID: 3747194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.778657
• LogD (pH = 7.4): -2.8088071
• Log P: 1.0046643
• Molar Refractivity: 69.9284 cm^3
• Polarizability: 27.702847 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