70579761 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 39 40 41 41 41 42 42 43 43 44 44 45 45 46 46 47 48 48 48 49 113 49 21 83 84 23 24 25 42 107 108 48 111 112 8 9 50 51 10 52 53 11 54 55 12 56 57 13 58 59 14 60 61 15 62 63 16 64 65 17 66 67 18 68 69 19 70 71 20 72 73 21 74 75 22 76 77 78 79 80 81 82 26 29 27 30 28 31 32 85 33 86 34 87 35 88 36 89 37 90 38 91 39 92 40 93 38 94 39 95 40 96 97 98 99 42 43 44 100 101 45 102 46 103 47 104 47 105 106 49 109 110 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 0.5369 1.403 20.0653 13.1371 14.0031 3.135 13.1371 12.2711 14.0031 11.405 14.8691 10.539 15.7352 9.673 16.6012 8.807 17.4672 7.9409 18.3332 7.0749 19.1993 6.2089 13.1371 14.0031 12.2711 12.2711 14.8691 11.405 14.0031 14.0031 12.2711 12.2711 15.7352 10.539 14.0031 14.8691 11.405 13.1371 15.7352 10.539 13.1371 13.1371 12.2711 14.0031 12.2711 14.0031 13.1371 2.269 1.403 12.7386 13.5356 12.6696 11.8725 14.4016 13.6046 11.0065 11.8036 14.4706 15.2677 10.9375 10.1405 16.1337 15.3366 9.2745 10.0715 16.2027 16.9997 9.2055 8.4084 17.8657 17.0687 7.5424 8.3395 17.9347 18.7318 7.4734 6.6764 19.5978 18.8007 5.8989 5.672 6.5189 20.6022 20.0653 11.7341 14.8691 11.405 14.54 13.4662 12.808 11.7341 16.2721 10.0021 14.54 14.8691 11.405 13.1371 16.2721 10.0021 12.925 12.5265 11.7341 14.54 11.7341 14.54 13.1371 14.0031 14.54 2.6675 1.8705 3.672 3.135 0 8.8 7.3 8.86 3.62 15.9549 8.3 8.86 9.36 9.36 8.86 8.86 9.36 9.36 8.86 8.86 9.36 9.36 8.86 8.86 9.36 9.36 8.86 2.62 4.12 4.12 2.12 3.62 3.62 2.12 5.12 5.12 1.12 4.12 4.12 1.12 5.62 5.62 0.62 5.12 5.12 14.4549 15.4549 13.9549 13.9549 12.9549 12.9549 12.4549 8.8 8.3 8.385 8.385 9.8349 9.8349 9.8349 9.8349 8.385 8.385 8.385 8.385 9.8349 9.8349 9.8349 9.8349 8.385 8.385 8.385 8.385 9.8349 9.8349 9.8349 9.8349 8.385 8.385 8.385 8.385 9.8349 9.8349 9.8349 9.8349 9.3969 8.55 8.3231 9.17 8.24 2.43 3 3 2.43 5.43 5.43 0.81 3.81 3.81 0.81 6.24 6.24 0 5.43 5.43 16.0376 15.3473 14.2649 14.2649 12.6449 12.6449 11.8349 16.5749 15.6449 9.275 9.275 8.61 7.68 8.49 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 24 24 25 25 26 27 28 29 30 31 32 33 34 35 36 37 41 41 43 44 45 46 26 29 27 30 28 31 32 33 34 35 36 37 38 39 40 38 39 40 43 44 45 46 47 47 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 423 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FB0000000000000000000000000000000000000003060C1800000000000015400001E00100800000C08C1980432C883400200880224D248008200002102000888808064880A2062C09191842008609000C8C8071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;N,N-diphenylaniline;hexadecan-1-amine;phenylmethanamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;N,N-diphenylaniline;1-hexadecanamine;phenylmethanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;<I>N</I>,<I>N</I>-diphenylaniline;hexadecan-1-amine;phenylmethanamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;N,N-diphenylaniline;hexadecan-1-amine;phenylmethanamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanylethanoic acid;N,N-diphenylaniline;hexadecan-1-amine;phenylmethanamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;benzylamine;cetylamine;triphenylamine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H15N.C16H35N.C7H9N.C2H5NO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;8-6-7-4-2-1-3-5-7;3-1-2(4)5/h1-15H;2-17H2,1H3;1-5H,6,8H2;1,3H2,(H,4,5) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NCHVXTATJDUUJC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 668.50292730 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C43H64N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 669.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCN.C1=CC=C(C=C1)CN.C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCN.C1=CC=C(C=C1)CN.C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 668.50292730 49 0 0 0 0 0 0 0 4 -1