1.0 2020-03-10 17:01:36 UTC 2020-04-22 18:56:13 UTC BMDB0096125 BMDB96125 1-Aminopyrene 1-Pyrenamine 1-Pyrenamine (acd/name 4.0) 1-Pyrenylamine (acd/name 4.0) 3-Aminopyrene Amino-pyrene Pyren-1-ylamine 1-Aminopyrene C16H11N 217.2652 217.089149357 pyren-1-amine 1-pyrenamine 1606-67-3 NC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4 InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2 YZVWKHVRBDQPMQ-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. Organic compounds Benzenoids Pyrenes Pyrenes Hydrocarbon derivatives Naphthalenes Organopnictogen compounds Phenanthrenes and derivatives Primary amines Amine Aromatic homopolycyclic compound Hydrocarbon derivative Naphthalene Organic nitrogen compound Organonitrogen compound Organopnictogen compound Phenanthrene Primary amine Pyrene Aromatic homopolycyclic compounds logp 4.26 ALOGPS logs -5.69 ALOGPS logp 3.46 ChemAxon pka_strongest_basic 3.97 ChemAxon iupac pyren-1-amine ChemAxon average_mass 217.2652 ChemAxon mono_mass 217.089149357 ChemAxon smiles NC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4 ChemAxon formula C16H11N ChemAxon inchi InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2 ChemAxon inchikey YZVWKHVRBDQPMQ-UHFFFAOYSA-N ChemAxon polar_surface_area 26.02 ChemAxon refractivity 71.42 ChemAxon polarizability 24.33 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 15268 Specdb::CMs 159394 Specdb::MsMs 299860 Specdb::MsMs 299861 Specdb::MsMs 299862 Specdb::MsMs 341995 Specdb::MsMs 341996 Specdb::MsMs 341997 Specdb::MsMs 2667235 Specdb::MsMs 2667236 Specdb::MsMs 2667237 Specdb::MsMs 3012137 Specdb::MsMs 3012138 Specdb::MsMs 3012139 FDB111660 14613 AP 15352