[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 116542
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: N1(c2cc(c(cc2)OC)OC)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H20N2O2/c1-16-12-4-3-11(7-13(12)17-2)15-6-5-10(8-14)9-15/h3-4,7,10H,5-6,8-9,14H2,1-2H3
• InChIKey: YHKQABZJFXVKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(3,4-Dimethoxyphenyl)-3-pyrrolidinyl]methanamine

Database IDs

• MDL Number: MFCD09947235
• PubChem SID: 162101830
• PubChem CID: 24275316

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9943607
• LogD (pH = 7.4): -1.3007705
• Log P: 1.0347137
• Molar Refractivity: 68.913 cm^3
• Polarizability: 26.507301 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.98074

Product Information

• Purity: 95+%