[(5-methylfuran-2-yl)methyl][3-(propan-2-yloxy)propyl]amine

• ChemBase ID: 14753
• Molecular Formular: C12H21NO2
• Molecular Mass: 211.30064
• Monoisotopic Mass: 211.15722892
• SMILES: c1(oc(cc1)C)CNCCCOC(C)C
• Canonical SMILES: CC(OCCCNCc1ccc(o1)C)C
• InChI: InChI=1S/C12H21NO2/c1-10(2)14-8-4-7-13-9-12-6-5-11(3)15-12/h5-6,10,13H,4,7-9H2,1-3H3
• InChIKey: NGWZBMUONSHXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methylfuran-2-yl)methyl][3-(propan-2-yloxy)propyl]amine
• IUPAC Traditional name: (3-isopropoxypropyl)[(5-methylfuran-2-yl)methyl]amine
• Synonyms: (3-Isopropoxy-propyl)-(5-methyl-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD04113997
• PubChem SID: 160978060
• PubChem CID: 3155082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2414072
• LogD (pH = 7.4): 0.42510998
• Log P: 1.5777699
• Molar Refractivity: 61.9229 cm^3
• Polarizability: 24.061798 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false