1-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase ID: 285313
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(c2c(ccc1O)CCCC2)CN(C)C
• Canonical SMILES: CN(Cc1c(O)ccc2c1CCCC2)C
• InChI: InChI=1S/C13H19NO/c1-14(2)9-12-11-6-4-3-5-10(11)7-8-13(12)15/h7-8,15H,3-6,9H2,1-2H3
• InChIKey: AOAZGRJQCNGUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC Traditional name: 1-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• Synonyms: 1-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol

Database IDs

• MDL Number: MFCD20731232
• PubChem SID: 180670844
• PubChem CID: 56828130

CALCULATED PROPERTIES

• Acid pKa: 8.614303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2186738
• LogD (pH = 7.4): 1.2629226
• Log P: 2.2936337
• Molar Refractivity: 64.0638 cm^3
• Polarizability: 24.477009 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.831

Product Information

• Purity: 95%