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

• ChemBase ID: 268912
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1c(OC)cccc1CCCN.Cl
• Canonical SMILES: NCCCc1cccc(c1)OC.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-12-10-6-2-4-9(8-10)5-3-7-11;/h2,4,6,8H,3,5,7,11H2,1H3;1H
• InChIKey: OTELITSVDBYVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817455
• PubChem SID: 164324822
• PubChem CID: 3029808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3454167
• LogD (pH = 7.4): -0.8229593
• Log P: 1.6745728
• Molar Refractivity: 50.3506 cm^3
• Polarizability: 19.836994 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.731

Product Information

• Purity: 95%