1-(4-aminophenyl)-2-(pyrrolidin-1-yl)ethan-1-ol

• ChemBase ID: 31693
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(CC(c2ccc(N)cc2)O)CCCC1
• Canonical SMILES: OC(c1ccc(cc1)N)CN1CCCC1
• InChI: InChI=1S/C12H18N2O/c13-11-5-3-10(4-6-11)12(15)9-14-7-1-2-8-14/h3-6,12,15H,1-2,7-9,13H2
• InChIKey: VWLKWDUOBGQVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-2-(pyrrolidin-1-yl)ethan-1-ol
• IUPAC Traditional name: 1-(4-aminophenyl)-2-(pyrrolidin-1-yl)ethanol
• Synonyms: 1-(4-Amino-phenyl)-2-pyrrolidin-1-yl-ethanol; 1-(4-aminophenyl)-2-(pyrrolidin-1-yl)ethanol

Database IDs

• MDL Number: MFCD08690212
• PubChem SID: 160995000
• PubChem CID: 18525430

CALCULATED PROPERTIES

• Acid pKa: 14.219048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4587867
• LogD (pH = 7.4): -0.9913864
• Log P: 0.8611792
• Molar Refractivity: 62.8046 cm^3
• Polarizability: 23.934183 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false