3-[(1R)-1-aminoethyl]aniline

• ChemBase ID: 812315
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: Nc1cc(ccc1)[C@@H](C)N
• Canonical SMILES: Nc1cccc(c1)[C@H](N)C
• InChI: InChI=1S/C8H12N2/c1-6(9)7-3-2-4-8(10)5-7/h2-6H,9-10H2,1H3/t6-/m1/s1
• InChIKey: MBWYRMCXWROJMP-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R)-1-aminoethyl]aniline
• IUPAC Traditional name: 3-[(1R)-1-aminoethyl]aniline
• Synonyms: (R)-3-(1-AMINOETHYL)BENZENAMINE

Database IDs

• CAS Number: 317830-29-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3407001
• LogD (pH = 7.4): -1.6619288
• Log P: 0.6866633
• Molar Refractivity: 43.6506 cm^3
• Polarizability: 16.70293 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%