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

• ChemBase ID: 124785
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: n1(c2c(cc(cc2)N)OC)cccc1.Cl
• Canonical SMILES: COc1cc(N)ccc1n1cccc1.Cl
• InChI: InChI=1S/C11H12N2O.ClH/c1-14-11-8-9(12)4-5-10(11)13-6-2-3-7-13;/h2-8H,12H2,1H3;1H
• InChIKey: XJCASDPMKURQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219138
• PubChem CID: 52997040

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

Product Information

• Salt Data: HCl