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

• ChemBase ID: 242297
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C1(c2c(CC1)cccc2)(O)CN
• Canonical SMILES: NCC1(O)CCc2c1cccc2
• InChI: InChI=1S/C10H13NO/c11-7-10(12)6-5-8-3-1-2-4-9(8)10/h1-4,12H,5-7,11H2
• InChIKey: STXJWRAZXHJWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09035272
• PubChem SID: 164298207
• PubChem CID: 14348695

CALCULATED PROPERTIES

• Acid pKa: 13.718012
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0682466
• LogD (pH = 7.4): -0.88792837
• Log P: 0.8769052
• Molar Refractivity: 48.2941 cm^3
• Polarizability: 19.034678 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%