(5-tert-butylfuran-3-yl)methanamine hydrochloride

• ChemBase ID: 51099
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: c1(occ(c1)CN)C(C)(C)C.Cl
• Canonical SMILES: NCc1coc(c1)C(C)(C)C.Cl
• InChI: InChI=1S/C9H15NO.ClH/c1-9(2,3)8-4-7(5-10)6-11-8;/h4,6H,5,10H2,1-3H3;1H
• InChIKey: PSLCDLVMCHEZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-tert-butylfuran-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-tert-butylfuran-3-yl)methanamine hydrochloride
• Synonyms: [(5-tert-Butyl-3-furyl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD16140252
• PubChem SID: 162055862
• PubChem CID: 45382081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1853902
• LogD (pH = 7.4): 0.1656214
• Log P: 1.7043172
• Molar Refractivity: 45.5882 cm^3
• Polarizability: 17.845005 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false