[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

• ChemBase ID: 275406
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(C(C(CC1)CN)c1ccc(cc1)OC)C
• Canonical SMILES: NCC1CCN(C1c1ccc(cc1)OC)C
• InChI: InChI=1S/C13H20N2O/c1-15-8-7-11(9-14)13(15)10-3-5-12(16-2)6-4-10/h3-6,11,13H,7-9,14H2,1-2H3
• InChIKey: LDYZMXLDCPUKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
• Synonyms: [2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

Database IDs

• MDL Number: MFCD18917347
• PubChem SID: 164331316
• PubChem CID: 54593666

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5795956
• LogD (pH = 7.4): -2.2905328
• Log P: 1.085505
• Molar Refractivity: 66.2341 cm^3
• Polarizability: 26.233541 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.679

Product Information

• Purity: 95%