3-[(2,3-dihydro-1H-inden-1-yl)amino]propan-1-ol

• ChemBase ID: 274119
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c12c(CCC1NCCCO)cccc2
• Canonical SMILES: OCCCNC1CCc2c1cccc2
• InChI: InChI=1S/C12H17NO/c14-9-3-8-13-12-7-6-10-4-1-2-5-11(10)12/h1-2,4-5,12-14H,3,6-9H2
• InChIKey: QWRWSZFHGPDGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11162988
• PubChem SID: 164330029
• PubChem CID: 43182895

CALCULATED PROPERTIES

• Acid pKa: 15.933809
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7349789
• LogD (pH = 7.4): -0.6832748
• Log P: 1.4456766
• Molar Refractivity: 58.0445 cm^3
• Polarizability: 22.727972 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.661

Product Information

• Purity: 95%