dimethyl(2-{3-[(methylamino)methyl]phenoxy}ethyl)amine

• ChemBase ID: 235050
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: N(CCOc1cc(CNC)ccc1)(C)C
• Canonical SMILES: CNCc1cccc(c1)OCCN(C)C
• InChI: InChI=1S/C12H20N2O/c1-13-10-11-5-4-6-12(9-11)15-8-7-14(2)3/h4-6,9,13H,7-8,10H2,1-3H3
• InChIKey: IRNGMQPGWPHNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{3-[(methylamino)methyl]phenoxy}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{3-[(methylamino)methyl]phenoxy}ethyl)amine
• Synonyms: dimethyl(2-{3-[(methylamino)methyl]phenoxy}ethyl)amine

Database IDs

• MDL Number: MFCD11607683
• PubChem SID: 164290960
• PubChem CID: 28338639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.848756
• LogD (pH = 7.4): -2.0797026
• Log P: 1.3925679
• Molar Refractivity: 63.7883 cm^3
• Polarizability: 25.125906 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.528

Product Information

• Purity: 95%