1-(3-aminopropoxy)-1,2,3,4-tetrahydronaphthalene hydrochloride

• ChemBase ID: 274706
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: c12c(CCCC1OCCCN)cccc2.Cl
• Canonical SMILES: NCCCOC1CCCc2c1cccc2.Cl
• InChI: InChI=1S/C13H19NO.ClH/c14-9-4-10-15-13-8-3-6-11-5-1-2-7-12(11)13;/h1-2,5,7,13H,3-4,6,8-10,14H2;1H
• InChIKey: SJIGVSGNGVKSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-1,2,3,4-tetrahydronaphthalene hydrochloride
• IUPAC Traditional name: 1-(3-aminopropoxy)-1,2,3,4-tetrahydronaphthalene hydrochloride
• Synonyms: 1-(3-aminopropoxy)-1,2,3,4-tetrahydronaphthalene hydrochloride

Database IDs

• MDL Number: MFCD18838956
• PubChem SID: 164330616
• PubChem CID: 54593330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92166823
• LogD (pH = 7.4): -0.45959398
• Log P: 2.1007915
• Molar Refractivity: 62.6221 cm^3
• Polarizability: 24.6471 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%