2965335 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 8 7 6 6 6 6 6 6 6 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 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 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 23 23 23 24 24 25 25 26 22 26 6 10 12 17 47 5 7 8 9 6 27 28 11 29 10 30 31 12 32 33 15 16 34 35 13 14 36 37 38 39 40 41 42 43 44 18 45 19 46 21 22 48 20 49 20 50 23 51 52 53 24 54 55 56 25 57 26 58 59 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 4 5 7 8 9 3 1 6 2 5 11 29 3 1 17 3 21 22 48 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 2.2079 6.7024 4.7024 6.7024 5.8364 5.8364 7.5685 6.2024 7.2024 7.5685 4.9704 5.2024 4.9704 4.1044 6.7024 8.2024 3.7024 7.2024 8.7024 8.2024 3.2024 3.2024 8.7024 3.6092 2.866 2 5.6244 5.2258 5.8364 8.179 7.7805 6.785 6.0948 7.7805 8.179 4.9704 4.6198 5.3101 4.3504 4.9704 5.5904 4.4144 3.5674 3.7944 6.0824 8.5124 5.0124 4.0124 6.8924 9.3224 2.6655 2.8924 3.7394 9.2394 9.0124 8.1655 4.2156 2.9308 1.4336 2.1122 -2.5904 1.1417 -0.5904 -1.0904 -2.0904 -1.0904 0.2756 0.2756 -2.0904 -2.5904 0.2756 -3.5904 -2.0904 1.1417 0.2756 1.1417 2.0077 1.1417 2.0077 0.2756 2.0077 2.8737 2.9212 3.5904 3.0904 -0.5078 -1.198 -2.7104 -1.198 -0.5078 0.4877 0.8862 -2.673 -1.9827 -1.9704 0.0636 -0.3349 -3.5904 -4.2104 -3.5904 -1.5534 -1.7804 -2.6273 1.1417 -0.2613 1.6786 0.6047 2.5446 1.1417 0.5856 -0.2613 -0.0344 2.5637 3.4107 3.1837 3.0502 4.207 3.3426 8 8 3 3 8 8 8 8 3 8 8 8 8 8 1 1 4 6 9 9 15 16 17 18 19 22 24 25 22 26 8 11 15 16 18 19 21 20 20 24 25 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A200040000000000000000000000000012000000034400000000000000001C000001E04100000000F3CE5D806B20182C00408840220420000830080200810488898080488082022A09111862008649000A8880790D0E20FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-isopropyl-4-(p-tolyl)tetrahydropyran-4-yl]ethyl]-1-(2-thienyl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-(4-methylphenyl)-2-propan-2-yl-4-oxanyl]ethyl]-1-thiophen-2-ylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-(4-methylphenyl)-2-propan-2-yl-oxan-4-yl]ethyl]-1-thiophen-2-yl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-isopropyl-4-(p-tolyl)tetrahydropyran-4-yl]ethyl-[1-(2-thienyl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H33NOS/c1-17(2)21-16-23(12-14-25-21,20-9-7-18(3)8-10-20)11-13-24-19(4)22-6-5-15-26-22/h5-10,15,17,19,21,24H,11-14,16H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CGUCFXKLVWDOLG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.22828585 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H33NOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2(CCOC(C2)C(C)C)CCNC(C)C3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2(CCOC(C2)C(C)C)CCNC(C)C3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.22828585 26 3 0 3 0 0 0 0 1 -1