1-[2-(aminomethyl)phenyl]pyrrolidin-3-ol

• ChemBase ID: 49099
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: N1(c2c(CN)cccc2)CC(CC1)O
• Canonical SMILES: NCc1ccccc1N1CCC(C1)O
• InChI: InChI=1S/C11H16N2O/c12-7-9-3-1-2-4-11(9)13-6-5-10(14)8-13/h1-4,10,14H,5-8,12H2
• InChIKey: LTBPBFJZHZJYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(aminomethyl)phenyl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[2-(aminomethyl)phenyl]pyrrolidin-3-ol
• Synonyms: 1-[2-(Aminomethyl)phenyl]-3-pyrrolidinol

Database IDs

• MDL Number: MFCD13562318
• PubChem SID: 162053862
• PubChem CID: 53408245

CALCULATED PROPERTIES

• Acid pKa: 14.832612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4579167
• LogD (pH = 7.4): -1.1980023
• Log P: 0.46515796
• Molar Refractivity: 57.8189 cm^3
• Polarizability: 22.090843 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false