2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 19093
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(C(c2ccc(cc2)C)CN)CCCC1
• Canonical SMILES: NCC(c1ccc(cc1)C)N1CCCC1
• InChI: InChI=1S/C13H20N2/c1-11-4-6-12(7-5-11)13(10-14)15-8-2-3-9-15/h4-7,13H,2-3,8-10,14H2,1H3
• InChIKey: LKZLXWFCBLLWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethanamine
• Synonyms: 2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine; 2-Pyrrolidin-1-yl-2-p-tolyl-ethylamine

Database IDs

• MDL Number: MFCD08445808
• PubChem SID: 160982400
• PubChem CID: 16461925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4236546
• LogD (pH = 7.4): -0.14054953
• Log P: 2.0966446
• Molar Refractivity: 64.8029 cm^3
• Polarizability: 25.518263 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.341

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%