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Specification
The molecular formula of the compound is C11H15NO2.
The molecular weight of the compound is 193.24 g/mol.
The IUPAC name of the compound is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine.
The InChI of the compound is InChI=1S/C11H15NO2/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7-8H,2,5-6,12H2,1H3.
The InChIKey of the compound is ZKYATSWXTBXDHA-UHFFFAOYSA-N.
The canonical SMILES of the compound is CC(C1=CC2=C(C=C1)OCCCO2)N.
The CAS number of the compound is 876709-21-6.
The ChEMBL ID of the compound is CHEMBL4537344.
The hydrogen bond donor count of the compound is 1.
The hydrogen bond acceptor count of the compound is 3.