N-{[5-(2-methylcyclopropyl)furan-2-yl]methyl}cyclopropanamine

• ChemBase ID: 256866
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1(c2oc(cc2)CNC2CC2)CC1C
• Canonical SMILES: CC1CC1c1ccc(o1)CNC1CC1
• InChI: InChI=1S/C12H17NO/c1-8-6-11(8)12-5-4-10(14-12)7-13-9-2-3-9/h4-5,8-9,11,13H,2-3,6-7H2,1H3
• InChIKey: HNYUESMNEYITJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylcyclopropyl)furan-2-yl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[5-(2-methylcyclopropyl)furan-2-yl]methyl}cyclopropanamine
• Synonyms: N-{[5-(2-methylcyclopropyl)-2-furyl]methyl}cyclopropanamine

Database IDs

• MDL Number: MFCD09736781
• PubChem SID: 164312776
• PubChem CID: 16790004

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5965064
• LogD (pH = 7.4): 1.1349647
• Log P: 1.9677556
• Molar Refractivity: 55.7998 cm^3
• Polarizability: 21.912386 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.502

Product Information

• Purity: 95%