(3-aminopropyl)(butyl)methylamine

• ChemBase ID: 35598
• Molecular Formular: C8H20N2
• Molecular Mass: 144.2578
• Monoisotopic Mass: 144.16264865
• SMILES: N(CCCN)(CCCC)C
• Canonical SMILES: CCCCN(CCCN)C
• InChI: InChI=1S/C8H20N2/c1-3-4-7-10(2)8-5-6-9/h3-9H2,1-2H3
• InChIKey: FOIBZJBVQYLKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(butyl)methylamine
• IUPAC Traditional name: (3-aminopropyl)(butyl)methylamine
• Synonyms: N-(3-Aminopropyl)-N-butyl-N-methylamine

Database IDs

• MDL Number: MFCD06446872
• PubChem SID: 160998905
• PubChem CID: 7138379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.902311
• LogD (pH = 7.4): -2.7909062
• Log P: 0.7770444
• Molar Refractivity: 46.6769 cm^3
• Polarizability: 18.552586 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false