N-(2-aminoethyl)-4-methoxyaniline

• ChemBase ID: 24808
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(NCCN)ccc(cc1)OC
• Canonical SMILES: NCCNc1ccc(cc1)OC
• InChI: InChI=1S/C9H14N2O/c1-12-9-4-2-8(3-5-9)11-7-6-10/h2-5,11H,6-7,10H2,1H3
• InChIKey: LOEIZBNJCZKXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-methoxyaniline
• IUPAC Traditional name: N-(2-aminoethyl)-4-methoxyaniline
• Synonyms: N-(2-Aminoethyl)-N-(4-methoxyphenyl)amine

Database IDs

• CAS Number: 24455-93-4
• MDL Number: MFCD06795942
• PubChem SID: 160988115
• PubChem CID: 12666396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.516081
• LogD (pH = 7.4): -1.666179
• Log P: 0.49136886
• Molar Refractivity: 50.6648 cm^3
• Polarizability: 19.197113 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false