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

• ChemBase ID: 242429
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C1(c2c(OC1)cccc2)C(N)C
• Canonical SMILES: CC(C1COc2c1cccc2)N
• InChI: InChI=1S/C10H13NO/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-5,7,9H,6,11H2,1H3
• InChIKey: JSAWVKCPAYDQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578498
• PubChem SID: 164298339
• PubChem CID: 53971645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8685145
• LogD (pH = 7.4): -1.0803378
• Log P: 1.1350073
• Molar Refractivity: 48.2086 cm^3
• Polarizability: 19.096813 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.137

Product Information

• Purity: 95%