2-[methyl(pyrrolidin-2-ylmethyl)amino]ethan-1-ol dihydrochloride

• ChemBase ID: 48208
• Molecular Formular: C8H20Cl2N2O
• Molecular Mass: 231.1632
• Monoisotopic Mass: 230.09526863
• SMILES: N1C(CN(CCO)C)CCC1.Cl.Cl
• Canonical SMILES: OCCN(CC1CCCN1)C.Cl.Cl
• InChI: InChI=1S/C8H18N2O.2ClH/c1-10(5-6-11)7-8-3-2-4-9-8;;/h8-9,11H,2-7H2,1H3;2*1H
• InChIKey: RMMDDGMLLKXATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyrrolidin-2-ylmethyl)amino]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[methyl(pyrrolidin-2-ylmethyl)amino]ethanol dihydrochloride
• Synonyms: 2-[Methyl(2-pyrrolidinylmethyl)amino]-1-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD13561748
• PubChem SID: 162052971
• PubChem CID: 56831762

CALCULATED PROPERTIES

• Acid pKa: 15.593745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6971884
• LogD (pH = 7.4): -3.5145442
• Log P: -0.39877144
• Molar Refractivity: 46.216 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false