4-ethoxy-3-(pyrrolidin-1-ylmethyl)aniline

• ChemBase ID: 243982
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: c1(CN2CCCC2)c(ccc(c1)N)OCC
• Canonical SMILES: CCOc1ccc(cc1CN1CCCC1)N
• InChI: InChI=1S/C13H20N2O/c1-2-16-13-6-5-12(14)9-11(13)10-15-7-3-4-8-15/h5-6,9H,2-4,7-8,10,14H2,1H3
• InChIKey: IGZUQQSXZWPSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-(pyrrolidin-1-ylmethyl)aniline
• IUPAC Traditional name: 4-ethoxy-3-(pyrrolidin-1-ylmethyl)aniline
• Synonyms: 4-ethoxy-3-(pyrrolidin-1-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11621806
• PubChem SID: 164299892
• PubChem CID: 12703369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3849906
• LogD (pH = 7.4): 0.3203385
• Log P: 1.6906508
• Molar Refractivity: 68.0539 cm^3
• Polarizability: 25.837217 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.001

Product Information

• Purity: 95%