3-(2-aminoethyl)aniline

• ChemBase ID: 812409
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: Nc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)N
• InChI: InChI=1S/C8H12N2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4-5,9-10H2
• InChIKey: LJQFYBCLMVVNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)aniline
• IUPAC Traditional name: 3-(2-aminoethyl)aniline
• Synonyms: 3-(2-AMINO-ETHYL)-ANILINE

Database IDs

• CAS Number: 76935-75-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5088458
• LogD (pH = 7.4): -1.7543794
• Log P: 0.5587495
• Molar Refractivity: 43.9868 cm^3
• Polarizability: 16.625767 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%