3-(pyrrolidin-3-yl)aniline dihydrochloride

• ChemBase ID: 797414
• Molecular Formular: C10H16Cl2N2
• Molecular Mass: 235.15344
• Monoisotopic Mass: 234.06905388
• SMILES: Cl.Cl.Nc1cc(ccc1)C1CNCC1
• Canonical SMILES: Nc1cccc(c1)C1CNCC1.Cl.Cl
• InChI: InChI=1S/C10H14N2.2ClH/c11-10-3-1-2-8(6-10)9-4-5-12-7-9;;/h1-3,6,9,12H,4-5,7,11H2;2*1H
• InChIKey: QZPATJOYINNXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-3-yl)aniline dihydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-3-yl)aniline dihydrochloride
• Synonyms: 3-(Pyrrolidin-3-yl)aniline dihydrochloride

Database IDs

• CAS Number: 1203681-66-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3897636
• LogD (pH = 7.4): -2.220016
• Log P: 0.8827698
• Molar Refractivity: 51.5014 cm^3
• Polarizability: 19.577171 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%