(butan-2-yl)[3-(ethylamino)propyl]amine

• ChemBase ID: 24503
• Molecular Formular: C9H22N2
• Molecular Mass: 158.28438
• Monoisotopic Mass: 158.17829871
• SMILES: N(CCCNCC)C(CC)C
• Canonical SMILES: CCNCCCNC(CC)C
• InChI: InChI=1S/C9H22N2/c1-4-9(3)11-8-6-7-10-5-2/h9-11H,4-8H2,1-3H3
• InChIKey: PYGQKPWPZIYBKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[3-(ethylamino)propyl]amine
• IUPAC Traditional name: [3-(ethylamino)propyl](sec-butyl)amine
• Synonyms: N1-(sec-Butyl)-N3-ethyl-1,3-propanediamine

Database IDs

• MDL Number: MFCD10687383
• PubChem SID: 160987810
• PubChem CID: 46736050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.014497
• LogD (pH = 7.4): -3.2555597
• Log P: 1.1553912
• Molar Refractivity: 50.7232 cm^3
• Polarizability: 20.399456 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false