3-methyl-4-(pyrrolidin-1-yl)aniline hydrochloride

• ChemBase ID: 251914
• Molecular Formular: C11H17ClN2
• Molecular Mass: 212.71908
• Monoisotopic Mass: 212.10802623
• SMILES: c1(N2CCCC2)c(cc(cc1)N)C.Cl
• Canonical SMILES: Nc1ccc(c(c1)C)N1CCCC1.Cl
• InChI: InChI=1S/C11H16N2.ClH/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13;/h4-5,8H,2-3,6-7,12H2,1H3;1H
• InChIKey: TYYWITYEVLLJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(pyrrolidin-1-yl)aniline hydrochloride
• IUPAC Traditional name: 3-methyl-4-(pyrrolidin-1-yl)aniline hydrochloride
• Synonyms: 3-methyl-4-pyrrolidin-1-ylaniline hydrochloride

Database IDs

• MDL Number: MFCD08457590
• PubChem SID: 164307824
• PubChem CID: 109673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6163827
• LogD (pH = 7.4): 2.0070605
• Log P: 2.1715825
• Molar Refractivity: 57.7692 cm^3
• Polarizability: 21.023827 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.213

Product Information

• Purity: 95%
• Salt Data: HCl