1-(4-methoxynaphthalen-1-yl)ethan-1-amine hydrochloride

• ChemBase ID: 24131
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: c12c(c(ccc1C(C)N)OC)cccc2.Cl
• Canonical SMILES: COc1ccc(c2c1cccc2)C(N)C.Cl
• InChI: InChI=1S/C13H15NO.ClH/c1-9(14)10-7-8-13(15-2)12-6-4-3-5-11(10)12;/h3-9H,14H2,1-2H3;1H
• InChIKey: KJWMUSDZSKUVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxynaphthalen-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-methoxynaphthalen-1-yl)ethanamine hydrochloride
• Synonyms: 1-(4-Methoxy-naphthalen-1-yl)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD09997663
• PubChem SID: 160987438
• PubChem CID: 46735987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.66783255
• LogD (pH = 7.4): -0.049213525
• Log P: 2.3473947
• Molar Refractivity: 61.8636 cm^3
• Polarizability: 25.668316 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false