1-(3-aminopropoxy)-3-methylbenzene hydrochloride

• ChemBase ID: 250872
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1c(OCCCN)cccc1C.Cl
• Canonical SMILES: NCCCOc1cccc(c1)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-9-4-2-5-10(8-9)12-7-3-6-11;/h2,4-5,8H,3,6-7,11H2,1H3;1H
• InChIKey: DOJXPECTYZUOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-3-methylbenzene hydrochloride
• IUPAC Traditional name: 1-(3-aminopropoxy)-3-methylbenzene hydrochloride
• Synonyms: 3-(3-methylphenoxy)propan-1-amine hydrochloride

Database IDs

• CAS Number: 26646-51-5
• MDL Number: MFCD07690524
• PubChem SID: 164306782
• PubChem CID: 16268631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4243524
• LogD (pH = 7.4): -0.8259708
• Log P: 1.5919719
• Molar Refractivity: 50.3776 cm^3
• Polarizability: 19.837936 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.161

Product Information

• Purity: 95%
• Salt Data: HCl