4-(aminomethyl)aniline dihydrochloride

• ChemBase ID: 796303
• Molecular Formular: C7H12Cl2N2
• Molecular Mass: 195.08958
• Monoisotopic Mass: 194.03775375
• SMILES: Cl.Cl.Nc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)N.Cl.Cl
• InChI: InChI=1S/C7H10N2.2ClH/c8-5-6-1-3-7(9)4-2-6;;/h1-4H,5,8-9H2;2*1H
• InChIKey: GMYWFOGAJAQFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)aniline dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)aniline dihydrochloride
• Synonyms: 4-(AMinoMethyl)aniline dihydrochloride

Database IDs

• CAS Number: 54799-03-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.751471
• LogD (pH = 7.4): -1.9043449
• Log P: 0.2700883
• Molar Refractivity: 39.2318 cm^3
• Polarizability: 14.856571 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%