1-(3-aminopropoxy)-3,5-dimethoxybenzene hydrochloride

• ChemBase ID: 236611
• Molecular Formular: C11H18ClNO3
• Molecular Mass: 247.71852
• Monoisotopic Mass: 247.09752112
• SMILES: c1c(cc(cc1OC)OCCCN)OC.Cl
• Canonical SMILES: NCCCOc1cc(OC)cc(c1)OC.Cl
• InChI: InChI=1S/C11H17NO3.ClH/c1-13-9-6-10(14-2)8-11(7-9)15-5-3-4-12;/h6-8H,3-5,12H2,1-2H3;1H
• InChIKey: BPMHNQGTLPTYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-3,5-dimethoxybenzene hydrochloride
• IUPAC Traditional name: 1-(3-aminopropoxy)-3,5-dimethoxybenzene hydrochloride
• Synonyms: 1-(3-aminopropoxy)-3,5-dimethoxybenzene hydrochloride

Database IDs

• MDL Number: MFCD22196612
• PubChem SID: 164292521
• PubChem CID: 71755745

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2531164
• LogD (pH = 7.4): -1.6547347
• Log P: 0.763208
• Molar Refractivity: 58.2628 cm^3
• Polarizability: 23.091278 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%