2-(3-methoxyphenyl)aniline hydrochloride

• ChemBase ID: 91655
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: Nc1c(cccc1)c1cccc(c1)OC.Cl
• Canonical SMILES: COc1cccc(c1)c1ccccc1N.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-15-11-6-4-5-10(9-11)12-7-2-3-8-13(12)14;/h2-9H,14H2,1H3;1H
• InChIKey: NDUKUTDTBCPOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)aniline hydrochloride
• IUPAC Traditional name: 2-(3-methoxyphenyl)aniline hydrochloride
• Synonyms: 2-(3-Methoxyphenyl)aniline hydrochloride; 3'-Methoxy-[1,1'-biphenyl]-2-amine hydrochloride

Database IDs

• MDL Number: MFCD06739419
• PubChem SID: 162078354
• PubChem CID: 44119724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6234343
• LogD (pH = 7.4): 2.633741
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.027935 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant