dimethyl(3-{4-[(methylamino)methyl]phenoxy}propyl)amine

• ChemBase ID: 75870
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: O(c1ccc(cc1)CNC)CCCN(C)C
• Canonical SMILES: CNCc1ccc(cc1)OCCCN(C)C
• InChI: InChI=1S/C13H22N2O/c1-14-11-12-5-7-13(8-6-12)16-10-4-9-15(2)3/h5-8,14H,4,9-11H2,1-3H3
• InChIKey: LFLFEMOINFHORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{4-[(methylamino)methyl]phenoxy}propyl)amine; ({4-[3-(dimethylamino)propoxy]phenyl}methyl)(methyl)amine
• IUPAC Traditional name: dimethyl(3-{4-[(methylamino)methyl]phenoxy}propyl)amine; ({4-[3-(dimethylamino)propoxy]phenyl}methyl)(methyl)amine
• Synonyms: 4-[3-(Dimethylamino)propoxy]-N-methylbenzylamine

Database IDs

• CAS Number: 910037-04-6
• MDL Number: MFCD09064994
• PubChem SID: 162040788
• PubChem CID: 24229610

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.041929
• LogD (pH = 7.4): -2.559805
• Log P: 1.4525276
• Molar Refractivity: 68.6537 cm^3
• Polarizability: 26.972067 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: 90%