2-(7-methoxynaphthalen-1-yl)ethan-1-amine hydrochloride

• ChemBase ID: 287853
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: COc1cc2c(CCN)cccc2cc1.Cl
• Canonical SMILES: NCCc1cccc2c1cc(OC)cc2.Cl
• InChI: InChI=1S/C13H15NO.ClH/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12;/h2-6,9H,7-8,14H2,1H3;1H
• InChIKey: HPYGZUDDGWEYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxynaphthalen-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(7-methoxynaphthalen-1-yl)ethanamine hydrochloride
• Synonyms: 2-(7-Methoxynaphthalen-1-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 139525-77-2
• PubChem SID: 180673384
• PubChem CID: 16050055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.78800833
• LogD (pH = 7.4): -0.049671464
• Log P: 2.219481
• Molar Refractivity: 62.1998 cm^3
• Polarizability: 25.583637 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%