3-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol

• ChemBase ID: 284218
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c12c(CCCC1NCCCO)cccc2
• Canonical SMILES: OCCCNC1CCCc2c1cccc2
• InChI: InChI=1S/C13H19NO/c15-10-4-9-14-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,5,7,13-15H,3-4,6,8-10H2
• InChIKey: ACYROAKFDBXHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-1-ol
• Synonyms: 3-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD11163083
• PubChem SID: 180669749
• PubChem CID: 43182928

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -1.3020581
• LogD (pH = 7.4): -0.32720065
• Log P: 1.8902453
• Molar Refractivity: 62.6455 cm^3
• Polarizability: 24.57386 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.933809
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%