(4-aminobut-2-yn-1-yl)bis(propan-2-yl)amine

• ChemBase ID: 117142
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: C(#CCN)CN(C(C)C)C(C)C
• Canonical SMILES: NCC#CCN(C(C)C)C(C)C
• InChI: InChI=1S/C10H20N2/c1-9(2)12(10(3)4)8-6-5-7-11/h9-10H,7-8,11H2,1-4H3
• InChIKey: KUCWBDYXZADOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobut-2-yn-1-yl)bis(propan-2-yl)amine
• IUPAC Traditional name: (4-aminobut-2-yn-1-yl)diisopropylamine
• Synonyms: N,N-diisopropylbut-2-yne-1,4-diamine dihydrochloride

Database IDs

• PubChem SID: 162107173
• PubChem CID: 71300288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.7224946
• LogD (pH = 7.4): -1.8881992
• Log P: 1.4137956
• Molar Refractivity: 54.8361 cm^3
• Polarizability: 21.138508 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.603

Product Information

• Purity: 95+%
• Salt Data: 2 HCl