[2-amino-1-(5-methylfuran-2-yl)ethyl]dimethylamine

• ChemBase ID: 33560
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: c1(oc(cc1)C)C(N(C)C)CN
• Canonical SMILES: NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C9H16N2O/c1-7-4-5-9(12-7)8(6-10)11(2)3/h4-5,8H,6,10H2,1-3H3
• InChIKey: KELHQGOVULCJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(5-methylfuran-2-yl)ethyl]dimethylamine
• IUPAC Traditional name: [2-amino-1-(5-methylfuran-2-yl)ethyl]dimethylamine
• Synonyms: N~1~,N~1~-dimethyl-1-(5-methyl-2-furyl)-1,2-ethanediamine; N-[2-Amino-1-(5-methyl-2-furyl)ethyl]-N,N-dimethylamine

Database IDs

• CAS Number: 953749-60-5
• MDL Number: MFCD09728261
• PubChem SID: 160996867
• PubChem CID: 16781562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0731933
• LogD (pH = 7.4): -0.99822485
• Log P: 0.4372338
• Molar Refractivity: 49.7613 cm^3
• Polarizability: 19.372492 Å^3
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false