{3-[4-(chloromethyl)phenoxy]propyl}dimethylamine hydrochloride

• ChemBase ID: 76013
• Molecular Formular: C12H19Cl2NO
• Molecular Mass: 264.19136
• Monoisotopic Mass: 263.08436959
• SMILES: ClCc1ccc(cc1)OCCCN(C)C.Cl
• Canonical SMILES: ClCc1ccc(cc1)OCCCN(C)C.Cl
• InChI: InChI=1S/C12H18ClNO.ClH/c1-14(2)8-3-9-15-12-6-4-11(10-13)5-7-12;/h4-7H,3,8-10H2,1-2H3;1H
• InChIKey: QJUMEHQGZPKXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(chloromethyl)phenoxy]propyl}dimethylamine hydrochloride
• IUPAC Traditional name: {3-[4-(chloromethyl)phenoxy]propyl}dimethylamine hydrochloride
• Synonyms: 3-[4-(chloromethyl)phenoxy]-N,N-dimethylpropylamine hydrochloride; 3-[4-(Chloromethyl)phenoxy]-N,N-dimethylpropylamine hydrochloride; 4-[3-(Dimethylamino)propoxy]benzyl chloride hydrochloride

Database IDs

• CAS Number: 769123-68-4
• MDL Number: MFCD09702396
• PubChem SID: 162040931
• PubChem CID: 24229611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.82817733
• LogD (pH = 7.4): 0.6284483
• Log P: 2.481421
• Molar Refractivity: 65.2726 cm^3
• Polarizability: 25.390402 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111.5-118.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 90%