1-[4-(1H-pyrrol-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 122239
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: n1(c2ccc(cc2)C(N)C)cccc1
• Canonical SMILES: CC(c1ccc(cc1)n1cccc1)N
• InChI: InChI=1S/C12H14N2/c1-10(13)11-4-6-12(7-5-11)14-8-2-3-9-14/h2-10H,13H2,1H3
• InChIKey: LMLXFODTRVVPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-pyrrol-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(pyrrol-1-yl)phenyl]ethanamine
• Synonyms: 1-(4-(1H-pyrrol-1-yl)phenyl)ethanamine

Database IDs

• PubChem SID: 162216592
• PubChem CID: 16394844

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2995615
• LogD (pH = 7.4): -0.29633436
• Log P: 2.0921
• Molar Refractivity: 68.7026 cm^3
• Polarizability: 23.608004 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true