1-(2,3-dihydro-1-benzofuran-6-yl)propan-2-amine

• ChemBase ID: 125511
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: O1c2cc(ccc2CC1)CC(N)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCC2)N
• InChI: InChI=1S/C11H15NO/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9/h2-3,7-8H,4-6,12H2,1H3
• InChIKey: VRNGXHJGMCJRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-6-yl)propan-2-amine
• IUPAC Traditional name: 6-apdb
• Synonyms: 6-APDB

Database IDs

• CAS Number: 152623-93-3
• PubChem SID: 162219861
• PubChem CID: 192599
• CHEMBL: 124055
• Chemspider ID: 167141
• Wikipedia Title: 6-APDB

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3322984
• LogD (pH = 7.4): -0.7829109
• Log P: 1.6864678
• Molar Refractivity: 53.478 cm^3
• Polarizability: 20.862755 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled (but may be covered under the Federal Analogue Act in the United States and under similar bills in other countries)