2-methoxy-6-[2-(pyrrolidin-1-yl)ethyl]aniline

• ChemBase ID: 10230
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: c1cc(c(c(c1)CCN1CCCC1)N)OC
• Canonical SMILES: COc1cccc(c1N)CCN1CCCC1
• InChI: InChI=1S/C13H20N2O/c1-16-12-6-4-5-11(13(12)14)7-10-15-8-2-3-9-15/h4-6H,2-3,7-10,14H2,1H3
• InChIKey: QXJOLMXARSDYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-[2-(pyrrolidin-1-yl)ethyl]aniline
• IUPAC Traditional name: 2-methoxy-6-[2-(pyrrolidin-1-yl)ethyl]aniline
• Synonyms: 1-[2-(2-Amino-3-methoxyphenyl)ethyl]pyrrolidine

Database IDs

• CAS Number: 387358-44-3
• MDL Number: MFCD00202972
• PubChem SID: 160973537
• PubChem CID: 2735361

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.701546
• LogD (pH = 7.4): -0.2617947
• Log P: 1.622504
• Molar Refractivity: 68.0603 cm^3
• Polarizability: 25.76382 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-86°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false