4660557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 7 13 34 7 8 9 19 7 10 11 20 8 10 12 21 9 11 12 22 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 18 37 18 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 9.08 5.2163 3.673 4.5092 2.9819 2.8368 4.5092 2.9819 2.8368 3.8876 3.673 2 6.1822 6.8893 6.441 7.8552 7.407 8.1141 3.673 5.1016 2.8478 3.3444 5.082 2.6383 2.3885 2.6247 2.2262 3.5782 4.4127 3.303 4.043 1.5188 1.8068 5.0558 6.7288 6.0026 8.2936 7.5674 -0.0424 0.9928 0.7685 -0.6798 -1.1149 -0.6798 0.2857 -0.0696 0.2857 -1.5917 -0.9826 -1.1626 0.734 1.4411 -0.2319 1.1823 -0.4907 0.2164 1.3885 -0.8625 -1.7202 -0.3238 0.0485 0.4464 -0.2491 0.8683 0.1781 -2.129 -1.9213 -1.4801 -1.4801 -0.7717 -1.7517 1.5917 2.04 -0.6703 1.6207 -1.0896 8 8 8 8 8 8 13 13 14 15 16 17 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A00000010000000000000000000000000000000003060C1830000000000010000001C0050000001AD28C1100430C082C000008000244240008200002102040888800864A8082022C09191842008609000C8CA171080C00E00002000000000001000440000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromophenyl)adamantan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromophenyl)-2-adamantanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-bromophenyl)adamantan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromophenyl)adamantan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromophenyl)adamantan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-adamantyl-(4-bromophenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H20BrN/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16,18H,5-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LWJALJDRFBXHKX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.07791 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H20BrN Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2CC3CC1CC(C2)C3NC4=CC=C(C=C4)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2CC3CC1CC(C2)C3NC4=CC=C(C=C4)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.07791 18 0 0 0 0 0 0 0 1 -1