dimethyl(3-{3-[(methylamino)methyl]phenoxy}propyl)amine

• ChemBase ID: 75869
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: O(c1cc(ccc1)CNC)CCCN(C)C
• Canonical SMILES: CNCc1cccc(c1)OCCCN(C)C
• InChI: InChI=1S/C13H22N2O/c1-14-11-12-6-4-7-13(10-12)16-9-5-8-15(2)3/h4,6-7,10,14H,5,8-9,11H2,1-3H3
• InChIKey: ODWHICGCLWFLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{3-[(methylamino)methyl]phenoxy}propyl)amine; ({3-[3-(dimethylamino)propoxy]phenyl}methyl)(methyl)amine
• IUPAC Traditional name: dimethyl(3-{3-[(methylamino)methyl]phenoxy}propyl)amine; ({3-[3-(dimethylamino)propoxy]phenyl}methyl)(methyl)amine
• Synonyms: 3-[3-(dimethylamino)propoxy]-N-methylbenzylamine; 3-[3-(Dimethylamino)propoxy]-N-methylbenzylamine 97%

Database IDs

• CAS Number: 910037-03-5
• MDL Number: MFCD09064992
• PubChem SID: 162040787
• PubChem CID: 24229606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.032331
• LogD (pH = 7.4): -2.4934094
• Log P: 1.4525276
• Molar Refractivity: 68.6537 cm^3
• Polarizability: 26.9721 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%