2,3-dihydro-1-benzofuran-3-ylmethanamine hydrochloride

• ChemBase ID: 240583
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: O1c2c(C(C1)CN)cccc2.Cl
• Canonical SMILES: NCC1COc2c1cccc2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c10-5-7-6-11-9-4-2-1-3-8(7)9;/h1-4,7H,5-6,10H2;1H
• InChIKey: HDKABEYMQIENHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-3-ylmethanamine hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-3-ylmethanamine hydrochloride
• Synonyms: 2,3-dihydro-1-benzofuran-3-ylmethanamine hydrochloride

Database IDs

• MDL Number: MFCD22392172
• PubChem SID: 164296493
• PubChem CID: 71756584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2650082
• LogD (pH = 7.4): -1.291768
• Log P: 0.7184322
• Molar Refractivity: 43.7898 cm^3
• Polarizability: 17.251837 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.828

Product Information

• Purity: 95%