4-{2-[methyl(prop-2-yn-1-yl)amino]propyl}aniline

• ChemBase ID: 159991
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: c1c(ccc(c1)CC(C)N(CC#C)C)N
• Canonical SMILES: CC(N(CC#C)C)Cc1ccc(cc1)N
• InChI: InChI=1S/C13H18N2/c1-4-9-15(3)11(2)10-12-5-7-13(14)8-6-12/h1,5-8,11H,9-10,14H2,2-3H3
• InChIKey: XXFSWRABMGXENS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[methyl(prop-2-yn-1-yl)amino]propyl}aniline
• IUPAC Traditional name: 4-{2-[methyl(prop-2-yn-1-yl)amino]propyl}aniline
• Synonyms: 4-Amino-N,α-dimethyl-N-2-propyn-1-ylbenzeneethanamine; rac 4-Amino Deprenyl

Database IDs

• CAS Number: 217808-43-0
• PubChem SID: 162254126
• PubChem CID: 58052656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0927217
• LogD (pH = 7.4): 0.62274784
• Log P: 2.0190358
• Molar Refractivity: 66.0551 cm^3
• Polarizability: 24.750967 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A604300

A structural analog of Deprenyl.

REFERENCES

• Zhang, X., et al.: Neurosci. Lett., 186, 45 (1995)
• Lengyel, J., et al.: J. Chromatogr., 762, 321 (1995)