2-[(4-methoxyphenyl)methyl]pyrrolidine

• ChemBase ID: 257879
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1C(Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC1CCCN1
• InChI: InChI=1S/C12H17NO/c1-14-12-6-4-10(5-7-12)9-11-3-2-8-13-11/h4-7,11,13H,2-3,8-9H2,1H3
• InChIKey: QAMFOPPPDHATJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]pyrrolidine
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]pyrrolidine
• Synonyms: 2-[(4-methoxyphenyl)methyl]pyrrolidine

Database IDs

• CAS Number: 66162-38-7
• MDL Number: MFCD02663425
• PubChem SID: 164313789
• PubChem CID: 4995529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1119703
• LogD (pH = 7.4): -0.9839943
• Log P: 2.128149
• Molar Refractivity: 57.7354 cm^3
• Polarizability: 22.789202 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%