2-(pyrrolidin-1-yl)aniline hydrochloride

• ChemBase ID: 241442
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: N1(c2c(N)cccc2)CCCC1.Cl
• Canonical SMILES: Nc1ccccc1N1CCCC1.Cl
• InChI: InChI=1S/C10H14N2.ClH/c11-9-5-1-2-6-10(9)12-7-3-4-8-12;/h1-2,5-6H,3-4,7-8,11H2;1H
• InChIKey: YFOSNSQCXSYFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)aniline hydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)aniline hydrochloride
• Synonyms: 2-pyrrolidin-1-ylaniline hydrochloride

Database IDs

• CAS Number: 21627-58-7
• MDL Number: MFCD07701062
• PubChem SID: 164297352
• PubChem CID: 16245908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5686939
• LogD (pH = 7.4): 1.6569117
• Log P: 1.6581612
• Molar Refractivity: 52.728 cm^3
• Polarizability: 19.259169 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.714

Product Information

• Purity: 95%
• Salt Data: HCl