2-methyl-4-(pyrrolidin-1-yl)aniline dihydrochloride

• ChemBase ID: 266752
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: N1(c2cc(c(cc2)N)C)CCCC1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1C)N1CCCC1.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-9-8-10(4-5-11(9)12)13-6-2-3-7-13;;/h4-5,8H,2-3,6-7,12H2,1H3;2*1H
• InChIKey: JSYOYZXCLBUSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(pyrrolidin-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 2-methyl-4-(pyrrolidin-1-yl)aniline dihydrochloride
• Synonyms: 2-methyl-4-(pyrrolidin-1-yl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD16040049
• PubChem SID: 164322662
• PubChem CID: 47002820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6809205
• LogD (pH = 7.4): 2.0287237
• Log P: 2.1715825
• Molar Refractivity: 57.7692 cm^3
• Polarizability: 21.023767 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.643

Product Information

• Purity: 95%