(4-aminobut-2-yn-1-yl)(benzyl)methylamine

• ChemBase ID: 117148
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: C(#CCN)CN(Cc1ccccc1)C
• Canonical SMILES: NCC#CCN(Cc1ccccc1)C
• InChI: InChI=1S/C12H16N2/c1-14(10-6-5-9-13)11-12-7-3-2-4-8-12/h2-4,7-8H,9-11,13H2,1H3
• InChIKey: OUCCNZVLAMGCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobut-2-yn-1-yl)(benzyl)methylamine
• IUPAC Traditional name: (4-aminobut-2-yn-1-yl)(benzyl)methylamine
• Synonyms: N-benzyl-N-methylbut-2-yne-1,4-diamine dihydrochloride

Database IDs

• PubChem SID: 162107160
• PubChem CID: 12259566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6161053
• LogD (pH = 7.4): -0.47477102
• Log P: 1.5915028
• Molar Refractivity: 61.1139 cm^3
• Polarizability: 23.388208 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.785

Product Information

• Purity: 95+%
• Salt Data: 2 HCl