dimethyl(2-{4-[(methylamino)methyl]phenoxy}ethyl)amine

• ChemBase ID: 101336
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: N(CCOc1ccc(cc1)CNC)(C)C
• Canonical SMILES: CNCc1ccc(cc1)OCCN(C)C
• InChI: InChI=1S/C12H20N2O/c1-13-10-11-4-6-12(7-5-11)15-9-8-14(2)3/h4-7,13H,8-10H2,1-3H3
• InChIKey: QNDNYVSDXRFJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{4-[(methylamino)methyl]phenoxy}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{4-[(methylamino)methyl]phenoxy}ethyl)amine
• Synonyms: N,N-dimethyl-2-{4-[(methylamino)methyl]phenoxy}ethanamine

Database IDs

• CAS Number: 886851-38-3
• MDL Number: MFCD08435912
• PubChem SID: 162086842
• PubChem CID: 18525859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.860829
• LogD (pH = 7.4): -2.1497533
• Log P: 1.3925679
• Molar Refractivity: 63.7883 cm^3
• Polarizability: 25.125874 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%