(1-aminobutan-2-yl)(ethyl)methylamine

• ChemBase ID: 33557
• Molecular Formular: C7H18N2
• Molecular Mass: 130.23122
• Monoisotopic Mass: 130.14699859
• SMILES: N(C(CN)CC)(CC)C
• Canonical SMILES: CCN(C(CN)CC)C
• InChI: InChI=1S/C7H18N2/c1-4-7(6-8)9(3)5-2/h7H,4-6,8H2,1-3H3
• InChIKey: NFEMRESATTWNAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-aminobutan-2-yl)(ethyl)methylamine
• IUPAC Traditional name: (1-aminobutan-2-yl)(ethyl)methylamine
• Synonyms: N~2~-ethyl-N~2~-methyl-1,2-butanediamine; N-[1-(Aminomethyl)propyl]-N-ethyl-N-methylamine

Database IDs

• CAS Number: 1060817-31-3
• MDL Number: MFCD11053950
• PubChem SID: 160996864
• PubChem CID: 25219283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0964234
• LogD (pH = 7.4): -1.9048742
• Log P: 0.689091
• Molar Refractivity: 41.6293 cm^3
• Polarizability: 16.705751 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false