MolDB6 demo: details for selected entry

N-ethyl-1-phenylethanamine (23183)
hit structure

FormulaC10H15N
MW149.24
InChIKeyGJKPTDGTWOVONJ-UHFFFAOYSA-N
pubchem_compound_cid24979
pubchem_compound_canonicalized1
pubchem_cactvs_complexity95
pubchem_cactvs_hbond_acceptor1
pubchem_cactvs_hbond_donor1
pubchem_cactvs_rotatable_bond3
pubchem_cactvs_subskeysAAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADCjBGAQyAILAAACAAiBCAACCAAAgAAAIiIAIBIgIICKAkRGEIAhgkACIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_nameN-ethyl-1-phenyl-ethanamine
pubchem_iupac_cas_nameN-ethyl-1-phenylethanamine
pubchem_iupac_systematic_nameN-ethyl-1-phenyl-ethanamine
pubchem_iupac_traditional_nameethyl(1-phenylethyl)amine
pubchem_iupac_inchiInChI=1S/C10H15N/c1-3-11-9(2)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3
pubchem_iupac_inchikeyGJKPTDGTWOVONJ-UHFFFAOYSA-N
pubchem_xlogp3_aa2.1
pubchem_exact_mass149.120449
pubchem_molecular_formulaC10H15N
pubchem_molecular_weight149.2328
pubchem_openeye_can_smilesCCNC(C)C1=CC=CC=C1
pubchem_openeye_iso_smilesCCNC(C)C1=CC=CC=C1
pubchem_cactvs_tpsa12
pubchem_monoisotopic_weight149.120449
pubchem_total_charge0
pubchem_heavy_atom_count11
pubchem_atom_def_stereo_count0
pubchem_atom_udef_stereo_count1
pubchem_bond_def_stereo_count0
pubchem_bond_udef_stereo_count0
pubchem_isotopic_atom_count0
pubchem_component_count1
pubchem_cactvs_tauto_count1
pubchem_coordinate_type1
pubchem_bondannotations10 11 8 2 12 3 3 6 8 3 7 8 6 9 8 7 10 8 9 11 8
pubchem_xlogp30