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

• ChemBase ID: 24431
• Molecular Formular: C9H22N2
• Molecular Mass: 158.28438
• Monoisotopic Mass: 158.17829871
• SMILES: C(NCCCNCC)(C)(C)C
• Canonical SMILES: CCNCCCNC(C)(C)C
• InChI: InChI=1S/C9H22N2/c1-5-10-7-6-8-11-9(2,3)4/h10-11H,5-8H2,1-4H3
• InChIKey: WABQHCAIVKPFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[3-(ethylamino)propyl]amine
• IUPAC Traditional name: tert-butyl[3-(ethylamino)propyl]amine
• Synonyms: N1-(tert-Butyl)-N3-ethyl-1,3-propanediamine

Database IDs

• MDL Number: MFCD10687322
• PubChem SID: 160987738
• PubChem CID: 28307114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.2413034
• LogD (pH = 7.4): -3.4622655
• Log P: 0.9134455
• Molar Refractivity: 50.8374 cm^3
• Polarizability: 20.399456 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false