methyl[(2-methylfuran-3-yl)methyl]amine hydrochloride

• ChemBase ID: 263029
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: c1(c(occ1)C)CNC.Cl
• Canonical SMILES: CNCc1ccoc1C.Cl
• InChI: InChI=1S/C7H11NO.ClH/c1-6-7(5-8-2)3-4-9-6;/h3-4,8H,5H2,1-2H3;1H
• InChIKey: OIHSNTCNHLRJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-methylfuran-3-yl)methyl]amine hydrochloride
• IUPAC Traditional name: methyl[(2-methylfuran-3-yl)methyl]amine hydrochloride
• Synonyms: methyl[(2-methylfuran-3-yl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD13195946
• PubChem SID: 164318939
• PubChem CID: 45792221

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1816704
• LogD (pH = 7.4): -0.7345194
• Log P: 0.8714015
• Molar Refractivity: 36.9691 cm^3
• Polarizability: 14.160513 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%