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

• ChemBase ID: 33352
• Molecular Formular: C7H18N2
• Molecular Mass: 130.23122
• Monoisotopic Mass: 130.14699859
• SMILES: N(C(CCN)C)(CC)C
• Canonical SMILES: NCCC(N(CC)C)C
• InChI: InChI=1S/C7H18N2/c1-4-9(3)7(2)5-6-8/h7H,4-6,8H2,1-3H3
• InChIKey: UVQPZTDUOSENTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobutan-2-yl)(ethyl)methylamine
• IUPAC Traditional name: (4-aminobutan-2-yl)(ethyl)methylamine
• Synonyms: (3-amino-1-methylpropyl)ethyl(methyl)amine; N-(3-Amino-1-methylpropyl)-N-ethyl-N-methylamine

Database IDs

• CAS Number: 1033693-03-6
• MDL Number: MFCD10686556
• PubChem SID: 160996659
• PubChem CID: 25219172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.450523
• LogD (pH = 7.4): -3.3481233
• Log P: 0.22652838
• Molar Refractivity: 41.9707 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