3-methoxy-4-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 17646
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(n2cccc2)c(cc(cc1)N)OC
• Canonical SMILES: COc1cc(N)ccc1n1cccc1
• InChI: InChI=1S/C11H12N2O/c1-14-11-8-9(12)4-5-10(11)13-6-2-3-7-13/h2-8H,12H2,1H3
• InChIKey: NOBCTSCRGHBJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 3-methoxy-4-(pyrrol-1-yl)aniline
• Synonyms: 3-Methoxy-4-pyrrol-1-yl-phenylamine

Database IDs

• CAS Number: 137352-70-6
• MDL Number: MFCD07186407
• PubChem SID: 160980953
• PubChem CID: 3163603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.350084
• LogD (pH = 7.4): 1.5231794
• Log P: 1.5259
• Molar Refractivity: 66.974 cm^3
• Polarizability: 21.982523 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false