1-(3,5-dimethoxyphenyl)-N-methylpyrrolidin-3-amine

• ChemBase ID: 286208
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: N1(c2cc(cc(c2)OC)OC)CC(CC1)NC
• Canonical SMILES: CNC1CCN(C1)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C13H20N2O2/c1-14-10-4-5-15(9-10)11-6-12(16-2)8-13(7-11)17-3/h6-8,10,14H,4-5,9H2,1-3H3
• InChIKey: IMEMNAWEPMLHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxyphenyl)-N-methylpyrrolidin-3-amine
• IUPAC Traditional name: 1-(3,5-dimethoxyphenyl)-N-methylpyrrolidin-3-amine
• Synonyms: 1-(3,5-dimethoxyphenyl)-N-methylpyrrolidin-3-amine

Database IDs

• MDL Number: MFCD11640671
• PubChem SID: 180671739
• PubChem CID: 43315049

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8435695
• LogD (pH = 7.4): -0.87619096
• Log P: 1.3497456
• Molar Refractivity: 68.704 cm^3
• Polarizability: 26.506914 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.481

Product Information

• Purity: 95%