(furan-2-ylmethyl)(propan-2-yl)amine hydrochloride

• ChemBase ID: 122580
• Molecular Formular: C8H14ClNO
• Molecular Mass: 175.65586
• Monoisotopic Mass: 175.07639175
• SMILES: c1(occc1)CNC(C)C.Cl
• Canonical SMILES: CC(NCc1ccco1)C.Cl
• InChI: InChI=1S/C8H13NO.ClH/c1-7(2)9-6-8-4-3-5-10-8;/h3-5,7,9H,6H2,1-2H3;1H
• InChIKey: AYAXMXXDYQVPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(propan-2-yl)amine hydrochloride
• IUPAC Traditional name: (furan-2-ylmethyl)(isopropyl)amine hydrochloride
• Synonyms: N-(furan-2-ylmethyl)propan-2-amine hydrochloride

Database IDs

• PubChem SID: 162216933
• PubChem CID: 17156288

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4603451
• LogD (pH = 7.4): 0.20302844
• Log P: 1.3652242
• Molar Refractivity: 40.8643 cm^3
• Polarizability: 16.080904 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl