1-(aminomethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride

• ChemBase ID: 246030
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c12C(O)(CN)CCCc1ccc(c2)OC.Cl
• Canonical SMILES: NCC1(O)CCCc2c1cc(OC)cc2.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-15-10-5-4-9-3-2-6-12(14,8-13)11(9)7-10;/h4-5,7,14H,2-3,6,8,13H2,1H3;1H
• InChIKey: LLOMSQDXGQQEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride
• IUPAC Traditional name: 1-(aminomethyl)-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol hydrochloride
• Synonyms: 1-(aminomethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride

Database IDs

• MDL Number: MFCD23144203
• PubChem SID: 164301940
• PubChem CID: 71757862

CALCULATED PROPERTIES

• Acid pKa: 13.678354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7772485
• LogD (pH = 7.4): -0.58061856
• Log P: 1.1638026
• Molar Refractivity: 59.3583 cm^3
• Polarizability: 23.384178 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.377

Product Information

• Purity: 95%