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

• ChemBase ID: 75871
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: O(c1c(cccc1)CN)CCCN(C)C
• Canonical SMILES: NCc1ccccc1OCCCN(C)C
• InChI: InChI=1S/C12H20N2O/c1-14(2)8-5-9-15-12-7-4-3-6-11(12)10-13/h3-4,6-7H,5,8-10,13H2,1-2H3
• InChIKey: CWYPVGNYPWEJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(dimethylamino)propoxy]phenyl}methanamine
• IUPAC Traditional name: {2-[3-(dimethylamino)propoxy]phenyl}methanamine
• Synonyms: 2-[3-(dimethylamino)propoxy]benzylamine; 2-[3-(Dimethylamino)propoxy]benzylamine 97%

Database IDs

• CAS Number: 916766-87-5
• MDL Number: MFCD09064996
• PubChem SID: 162040789
• PubChem CID: 21465422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.1850815
• LogD (pH = 7.4): -2.3912039
• Log P: 1.0199473
• Molar Refractivity: 63.8791 cm^3
• Polarizability: 25.126211 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/0.1mm

Safety Information

• Storage Warning: Corrosive/Harmful/Air Sensitive/Store under Argon

Product Information

• Purity: 90%