130829 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 39 40 41 8 8 7 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 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 5 30 16 41 10 14 15 5 6 10 19 7 11 8 20 21 9 22 23 9 24 25 26 27 28 29 12 13 16 31 17 32 33 34 35 36 37 38 18 18 39 40 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 1 1 1 1 1 1 2 1 1 1 4 5 6 10 19 3 1 5 1 4 7 11 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 38 39 40 41 4.9641 8.4641 2.866 4.5981 5.4641 4.5981 6.3301 5.4641 6.3301 3.732 5.9641 6.9641 5.4641 2 2.866 7.4641 5.9641 6.9641 4.5981 3.9875 4.386 6.9407 6.5422 5.0656 5.8626 6.5422 6.9407 4.1306 3.3335 4.3441 7.2741 4.8441 2.31 1.4631 1.69 2.246 2.866 3.486 5.6541 7.2741 8.7741 0.567 1.433 -0.799 -0.799 -0.299 -1.799 -0.799 -2.299 -1.799 -0.299 0.567 0.567 1.433 -0.299 -1.799 1.433 2.299 2.299 -0.179 -1.6914 -2.3816 -0.9067 -0.2164 -2.774 -2.774 -2.3816 -1.6914 0.1759 0.1759 0.567 0.0301 1.433 0.2379 0.011 -0.836 -1.799 -2.419 -1.799 2.836 2.836 1.97 3 3 8 8 8 8 8 8 4 5 11 11 12 13 16 17 10 1 12 13 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 269 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000000000000000000000000000000000000000306000000000000000010000001E00000800000D44C198043206830002008002204200000200002020000888000E088808262282911284700026C011089807D0C0F00E80000100000000000000020000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(dimethylamino)methyl]-1-hydroxy-cyclohexyl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(dimethylamino)methyl]-1-oxidanyl-cyclohexyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(dimethylamino)methyl]-1-hydroxy-cyclohexyl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UWJUQVWARXYRCG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.172878976 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H23NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CC1CCCCC1(C2=CC(=CC=C2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CC1CCCCC1(C2=CC(=CC=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.172878976 18 2 0 2 0 0 0 0 1 -1