3-(4-methoxyphenyl)propan-1-amine hydrochloride

• ChemBase ID: 797645
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: Cl.C(CCc1ccc(cc1)OC)N
• Canonical SMILES: NCCCc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-12-10-6-4-9(5-7-10)3-2-8-11;/h4-7H,2-3,8,11H2,1H3;1H
• InChIKey: CSGONQJCJBQOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(4-methoxyphenyl)propan-1-amine hydrochloride
• Synonyms: 3-(4-Methoxyphenyl)propan-1-aMine hydrochloride

Database IDs

• CAS Number: 36397-51-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3454167
• LogD (pH = 7.4): -0.82295954
• Log P: 1.6745728
• Molar Refractivity: 50.3506 cm^3
• Polarizability: 19.83632 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%