{3-[3-(dimethylamino)propoxy]phenyl}methanamine

• ChemBase ID: 75868
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: O(c1cc(ccc1)CN)CCCN(C)C
• Canonical SMILES: NCc1cccc(c1)OCCCN(C)C
• InChI: InChI=1S/C12H20N2O/c1-14(2)7-4-8-15-12-6-3-5-11(9-12)10-13/h3,5-6,9H,4,7-8,10,13H2,1-2H3
• InChIKey: VRMIFLYRNDVHIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[3-(dimethylamino)propoxy]phenyl}methanamine
• IUPAC Traditional name: {3-[3-(dimethylamino)propoxy]phenyl}methanamine
• Synonyms: 3-[3-(dimethylamino)propoxy]benzylamine; 3-[3-(Aminomethyl)phenoxy]-N,N-dimethylpropan-1-amine; 3-[3-(Dimethylamino)propoxy]benzylamine 97%

Database IDs

• CAS Number: 182963-94-6
• MDL Number: MFCD09064990
• PubChem SID: 162040786
• PubChem CID: 21465371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.27025
• LogD (pH = 7.4): -2.820195
• Log P: 1.0199473
• Molar Refractivity: 63.8791 cm^3
• Polarizability: 25.125998 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%