N-methyl-4-[2-(pyrrolidin-1-yl)ethoxy]aniline

• ChemBase ID: 241087
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(CCOc2ccc(NC)cc2)CCCC1
• Canonical SMILES: CNc1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C13H20N2O/c1-14-12-4-6-13(7-5-12)16-11-10-15-8-2-3-9-15/h4-7,14H,2-3,8-11H2,1H3
• InChIKey: ZMDDOSWQDIJCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[2-(pyrrolidin-1-yl)ethoxy]aniline
• IUPAC Traditional name: N-methyl-4-[2-(pyrrolidin-1-yl)ethoxy]aniline
• Synonyms: N-methyl-4-[2-(pyrrolidin-1-yl)ethoxy]aniline

Database IDs

• MDL Number: MFCD11891823
• PubChem SID: 164296997
• PubChem CID: 15485566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.790486
• LogD (pH = 7.4): 0.010007098
• Log P: 1.7127947
• Molar Refractivity: 68.2751 cm^3
• Polarizability: 25.84115 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.518

Product Information

• Purity: 95%