({2-[3-(dimethylamino)propoxy]phenyl}methyl)(methyl)amine

• ChemBase ID: 75873
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: O(c1c(cccc1)CNC)CCCN(C)C
• Canonical SMILES: CNCc1ccccc1OCCCN(C)C
• InChI: InChI=1S/C13H22N2O/c1-14-11-12-7-4-5-8-13(12)16-10-6-9-15(2)3/h4-5,7-8,14H,6,9-11H2,1-3H3
• InChIKey: PSLNWMDOKBMVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2-[3-(dimethylamino)propoxy]phenyl}methyl)(methyl)amine
• IUPAC Traditional name: ({2-[3-(dimethylamino)propoxy]phenyl}methyl)(methyl)amine
• Synonyms: 2-[3-(dimethylamino)propoxy]-N-methylbenzylamine; 2-[3-(Dimethylamino)propoxy]-N-methylbenzylamine 97%

Database IDs

• CAS Number: 910037-06-8
• MDL Number: MFCD09064998
• PubChem SID: 162040791
• PubChem CID: 24229613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.9260836
• LogD (pH = 7.4): -2.0509903
• Log P: 1.4525276
• Molar Refractivity: 68.6537 cm^3
• Polarizability: 26.972315 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94°C/0.1mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%