[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 286603
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: N1(c2cc(cc(c2)OC)OC)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C13H20N2O2/c1-16-12-5-11(6-13(7-12)17-2)15-4-3-10(8-14)9-15/h5-7,10H,3-4,8-9,14H2,1-2H3
• InChIKey: VXTXMVRVBLMJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methanamine

Database IDs

• MDL Number: MFCD09944506
• PubChem SID: 180672134
• PubChem CID: 24705133

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9774975
• LogD (pH = 7.4): -1.3005536
• Log P: 1.0347137
• Molar Refractivity: 68.913 cm^3
• Polarizability: 26.506971 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.082

Product Information

• Purity: 95%