2-(aminomethyl)-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 277628
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C1(Cc2c(C1)cccc2)(O)CN
• Canonical SMILES: NCC1(O)Cc2c(C1)cccc2
• InChI: InChI=1S/C10H13NO/c11-7-10(12)5-8-3-1-2-4-9(8)6-10/h1-4,12H,5-7,11H2
• InChIKey: XBYIWCFPKUDVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: 2-(aminomethyl)-1,3-dihydroinden-2-ol
• Synonyms: 2-(aminomethyl)-2,3-dihydro-1H-inden-2-ol

Database IDs

• MDL Number: MFCD11581209
• PubChem SID: 164333538
• PubChem CID: 25895951

CALCULATED PROPERTIES

• Acid pKa: 14.193126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2646527
• LogD (pH = 7.4): -1.3079079
• Log P: 0.72099775
• Molar Refractivity: 48.4481 cm^3
• Polarizability: 18.958294 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.677

Product Information

• Purity: 95%