2-{4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl}ethan-1-amine

• ChemBase ID: 247032
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: N1(CC(C(C1)C)C)CCOc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)OCCN1CC(C(C1)C)C
• InChI: InChI=1S/C16H26N2O/c1-13-11-18(12-14(13)2)9-10-19-16-5-3-15(4-6-16)7-8-17/h3-6,13-14H,7-12,17H2,1-2H3
• InChIKey: CSSVUAGVDPMDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl}ethanamine
• Synonyms: 2-{4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl}ethan-1-amine

Database IDs

• MDL Number: MFCD22848929
• PubChem SID: 164302942
• PubChem CID: 71683240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.034258
• LogD (pH = 7.4): -2.1404607
• Log P: 2.3843918
• Molar Refractivity: 80.2529 cm^3
• Polarizability: 31.69446 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.033

Product Information

• Purity: 95%