1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 236105
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: O1C(C(c2c1cccc2)C)C(N)C.Cl
• Canonical SMILES: CC(C1Oc2c(C1C)cccc2)N.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-7-9-5-3-4-6-10(9)13-11(7)8(2)12;/h3-8,11H,12H2,1-2H3;1H
• InChIKey: KXPFTVMSRCJTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanamine hydrochloride
• Synonyms: 1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22196512
• PubChem SID: 164292015
• PubChem CID: 71755639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0925318
• LogD (pH = 7.4): -0.19048646
• Log P: 1.8997942
• Molar Refractivity: 52.3412 cm^3
• Polarizability: 20.94294 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%