5-(2-aminoethoxy)-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 15304
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c12c(OCCN)cccc1CCCC2
• Canonical SMILES: NCCOc1cccc2c1CCCC2
• InChI: InChI=1S/C12H17NO/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7H,1-2,4,6,8-9,13H2
• InChIKey: RAKKZEOBJCOVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethoxy)-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 1-(2-aminoethoxy)-5,6,7,8-tetrahydronaphthalene
• Synonyms: 2-(5,6,7,8-Tetrahydro-1-naphthalenyloxy)-1-ethanamine

Database IDs

• MDL Number: MFCD06248811
• PubChem SID: 160978611
• PubChem CID: 26188548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49075186
• LogD (pH = 7.4): 0.61489177
• Log P: 2.470845
• Molar Refractivity: 57.9532 cm^3
• Polarizability: 22.711018 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false