2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-amine

• ChemBase ID: 116776
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(C(c2ccc(cc2)OC)CCC1)CCN
• Canonical SMILES: NCCN1CCCC1c1ccc(cc1)OC
• InChI: InChI=1S/C13H20N2O/c1-16-12-6-4-11(5-7-12)13-3-2-9-15(13)10-8-14/h4-7,13H,2-3,8-10,14H2,1H3
• InChIKey: ZSYOYKZRJFUSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanamine
• Synonyms: {2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl}amine

Database IDs

• MDL Number: MFCD11986860
• PubChem SID: 162102039
• PubChem CID: 44116797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9350424
• LogD (pH = 7.4): -0.75184214
• Log P: 1.425552
• Molar Refractivity: 66.2249 cm^3
• Polarizability: 26.233585 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.648

Product Information

• Purity: 95+%