1-methyl-4-phenylpyrrolidin-3-amine dihydrochloride

• ChemBase ID: 234922
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: C1(C(CN(C1)C)N)c1ccccc1.Cl.Cl
• Canonical SMILES: NC1CN(CC1c1ccccc1)C.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-13-7-10(11(12)8-13)9-5-3-2-4-6-9;;/h2-6,10-11H,7-8,12H2,1H3;2*1H
• InChIKey: FEQWVVMPUJNUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenylpyrrolidin-3-amine dihydrochloride
• IUPAC Traditional name: 1-methyl-4-phenylpyrrolidin-3-amine dihydrochloride
• Synonyms: 1-methyl-4-phenylpyrrolidin-3-amine dihydrochloride

Database IDs

• MDL Number: MFCD22056338
• PubChem SID: 164290832
• PubChem CID: 71755393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2831604
• LogD (pH = 7.4): -1.1060033
• Log P: 0.95451504
• Molar Refractivity: 55.0159 cm^3
• Polarizability: 21.826075 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.253

Product Information

• Purity: 95%