(2-aminoethyl)(butyl)ethylamine

• ChemBase ID: 10421
• Molecular Formular: C8H20N2
• Molecular Mass: 144.2578
• Monoisotopic Mass: 144.16264865
• SMILES: NCCN(CCCC)CC
• Canonical SMILES: CCCCN(CCN)CC
• InChI: InChI=1S/C8H20N2/c1-3-5-7-10(4-2)8-6-9/h3-9H2,1-2H3
• InChIKey: ZLXMDIPUMLDZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)(butyl)ethylamine
• IUPAC Traditional name: (2-aminoethyl)(butyl)ethylamine
• Synonyms: N-Butyl-N-ethylethane-1,2-diamine; N-Ethyl-N-butylethylenediamine; N-丁基-N-乙基乙烷-1,2-二胺

Database IDs

• CAS Number: 19435-65-5
• MDL Number: MFCD00047953
• PubChem SID: 160973728
• PubChem CID: 3768775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7033005
• LogD (pH = 7.4): -1.4899844
• Log P: 1.0738926
• Molar Refractivity: 46.5601 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-HARMFUL
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A