3-[2-amino-1-(pyrrolidin-1-yl)ethyl]phenol

• ChemBase ID: 279007
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(C(c2cc(O)ccc2)CN)CCCC1
• Canonical SMILES: NCC(c1cccc(c1)O)N1CCCC1
• InChI: InChI=1S/C12H18N2O/c13-9-12(14-6-1-2-7-14)10-4-3-5-11(15)8-10/h3-5,8,12,15H,1-2,6-7,9,13H2
• InChIKey: NKWGAFYJJLFWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-amino-1-(pyrrolidin-1-yl)ethyl]phenol
• IUPAC Traditional name: 3-[2-amino-1-(pyrrolidin-1-yl)ethyl]phenol
• Synonyms: 3-[2-amino-1-(pyrrolidin-1-yl)ethyl]phenol

Database IDs

• MDL Number: MFCD09737375
• PubChem SID: 164334917
• PubChem CID: 16790598

CALCULATED PROPERTIES

• Acid pKa: 9.630715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7376616
• LogD (pH = 7.4): -0.48790094
• Log P: 0.75831354
• Molar Refractivity: 61.7426 cm^3
• Polarizability: 24.314123 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.175

Product Information

• Purity: 95%