tert-butyl[3-(tert-butylamino)propyl]amine

• ChemBase ID: 10689
• Molecular Formular: C11H26N2
• Molecular Mass: 186.33754
• Monoisotopic Mass: 186.20959884
• SMILES: CC(NCCCNC(C)(C)C)(C)C
• Canonical SMILES: CC(NCCCNC(C)(C)C)(C)C
• InChI: InChI=1S/C11H26N2/c1-10(2,3)12-8-7-9-13-11(4,5)6/h12-13H,7-9H2,1-6H3
• InChIKey: NIMAFSFVBYEOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[3-(tert-butylamino)propyl]amine
• IUPAC Traditional name: tert-butyl[3-(tert-butylamino)propyl]amine
• Synonyms: N,N'-Di-tert-butyl-1,3-propanediamine

Database IDs

• CAS Number: 22687-38-3
• MDL Number: MFCD00196058
• PubChem SID: 160973996
• PubChem CID: 469925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.59348
• LogD (pH = 7.4): -2.8821208
• Log P: 1.6105971
• Molar Refractivity: 59.8944 cm^3
• Polarizability: 24.093277 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40°C
• Boiling Point: 97°C/ 18mm

Safety Information

• Storage Warning: CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%