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

• ChemBase ID: 276971
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(CCOc2c(cc(N)cc2)C)CCCC1
• Canonical SMILES: Nc1ccc(c(c1)C)OCCN1CCCC1
• InChI: InChI=1S/C13H20N2O/c1-11-10-12(14)4-5-13(11)16-9-8-15-6-2-3-7-15/h4-5,10H,2-3,6-9,14H2,1H3
• InChIKey: HQVGRSFQLBYLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[2-(pyrrolidin-1-yl)ethoxy]aniline
• IUPAC Traditional name: 3-methyl-4-[2-(pyrrolidin-1-yl)ethoxy]aniline
• Synonyms: 3-methyl-4-[2-(pyrrolidin-1-yl)ethoxy]aniline

Database IDs

• MDL Number: MFCD12786493
• PubChem SID: 164332881
• PubChem CID: 54594443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.407903
• LogD (pH = 7.4): 0.29372266
• Log P: 1.924512
• Molar Refractivity: 67.8229 cm^3
• Polarizability: 25.76409 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.277

Product Information

• Purity: 95%