547499 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 7 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 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 12 33 34 6 7 8 12 6 9 10 15 7 9 11 16 8 10 11 17 18 19 20 21 22 23 24 25 26 27 28 29 13 30 14 31 32 35 36 37 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 1 1 1 1 1 1 1 1 12 1 2 13 30 3 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 4.539 3.673 4.5092 2.8368 2.9819 4.5092 2.8368 2.9819 3.673 3.8876 2 3.673 2.807 2.807 5.1016 3.3444 2.8478 5.1198 4.7212 2.6247 2.2262 2.6383 2.3885 3.303 4.043 3.5782 4.4127 1.5188 1.8068 3.673 2.1964 2.5949 4.539 5.076 3.427 2.807 2.187 1.4301 -0.0699 -1.5182 -1.5182 -1.9533 -0.5527 -0.5527 -0.908 -1.821 -2.4301 -2.001 0.9301 1.4301 2.4301 -1.7009 -1.1622 -2.5586 -0.6603 0.0299 0.0299 -0.6603 -0.392 -1.0875 -2.3185 -2.3185 -2.9674 -2.7597 -1.6101 -2.5901 1.5501 1.5378 0.8475 2.0501 1.1201 2.4301 3.0501 2.4301 3 12 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 192 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 00000371E07200000000000000000000000000000000000000003060C1800000000000000000001C00100000000F28C100040200004000000000000000000000000000000000800000000000020080000000000010000000011080C00F00000000000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)propan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)propan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)propylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H23N/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,2-8,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RKPSOUZGYPZAHW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.183049738 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H23N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C12CC3CC(C1)CC(C3)C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C12CC3CC(C1)CC(C3)C2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.183049738 14 1 0 1 0 0 0 0 1 -1