1-[(dimethylamino)(phenyl)methyl]naphthalen-2-ol

• ChemBase ID: 802856
• Molecular Formular: C19H19NO
• Molecular Mass: 277.36026
• Monoisotopic Mass: 277.14666423
• SMILES: c1cc2c(cc1)ccc(c2C(c1ccccc1)N(C)C)O
• Canonical SMILES: CN(C(c1c(O)ccc2c1cccc2)c1ccccc1)C
• InChI: InChI=1S/C19H19NO/c1-20(2)19(15-9-4-3-5-10-15)18-16-11-7-6-8-14(16)12-13-17(18)21/h3-13,19,21H,1-2H3
• InChIKey: SOHOMVZGRJOXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethylamino)(phenyl)methyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(dimethylamino)(phenyl)methyl]naphthalen-2-ol
• Synonyms: 1-((DIMETHYLAMINO)(PHENYL)METHYL)NAPHTHALEN-2-OL; (+)-1-[(DIMETHYLAMINO)PHENYLMETHYL]-2-NAPHTHALENOL

Database IDs

• CAS Number: 39487-54-2; 219897-56-0

CALCULATED PROPERTIES

• Acid pKa: 8.005573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1263967
• LogD (pH = 7.4): 2.572304
• Log P: 3.177884
• Molar Refractivity: 87.3146 cm^3
• Polarizability: 35.230743 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%