4-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)phenol dihydrochloride

• ChemBase ID: 265850
• Molecular Formular: C14H24Cl2N2O
• Molecular Mass: 307.25916
• Monoisotopic Mass: 306.12656876
• SMILES: N1(C(CNCc2ccc(cc2)O)CCC1)CC.Cl.Cl
• Canonical SMILES: CCN1CCCC1CNCc1ccc(cc1)O.Cl.Cl
• InChI: InChI=1S/C14H22N2O.2ClH/c1-2-16-9-3-4-13(16)11-15-10-12-5-7-14(17)8-6-12;;/h5-8,13,15,17H,2-4,9-11H2,1H3;2*1H
• InChIKey: WTLOSGVJROXTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)phenol dihydrochloride
• IUPAC Traditional name: 4-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)phenol dihydrochloride
• Synonyms: 4-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)phenol dihydrochloride

Database IDs

• MDL Number: MFCD14705864
• PubChem SID: 164321760
• PubChem CID: 47002531

CALCULATED PROPERTIES

• Acid pKa: 9.908298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6814568
• LogD (pH = 7.4): -0.26919717
• Log P: 1.3137591
• Molar Refractivity: 71.2658 cm^3
• Polarizability: 28.00591 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.385

Product Information

• Purity: 95%