70391748 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 8 7 7 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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 19 20 20 20 19 5 7 29 14 19 47 5 6 21 22 23 24 9 25 26 8 27 28 10 30 31 32 33 34 35 36 37 12 13 15 17 38 39 14 40 16 18 41 18 42 43 44 45 46 20 48 49 50 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 2 1 1 1 1 1 1 2 2 1 1 1 1 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 5.6101 3.135 3.878 4.8671 4.001 5.7331 2.269 1.403 6.5991 0.5369 3.012 2.146 3.012 3.878 3.878 4.744 2.146 4.744 4.744 4.744 4.4685 5.2656 4.3996 3.6025 6.1316 5.3346 2.6675 1.8705 3.135 1.0044 1.8015 6.2891 7.136 6.9091 0.8469 0 0.2269 1.9339 1.5354 2.4751 3.878 5.281 1.526 2.146 2.766 5.281 3.3411 5.364 4.744 4.1241 4.62 9.36 4.62 9.36 9.86 9.86 9.86 9.36 9.36 9.86 2.12 1.62 3.12 3.62 1.62 3.12 0.62 2.12 5.12 6.12 8.885 8.885 10.3349 10.3349 10.3349 10.3349 10.3349 10.3349 8.74 8.885 8.885 8.8231 9.05 9.8969 10.3969 10.17 9.3231 2.2026 1.5123 3.43 1 3.43 0.62 0 0.62 1.81 4.93 6.12 6.74 6.12 8 8 8 8 8 8 11 11 13 14 15 16 13 15 14 16 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 191 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B2000000000000000000000000000000000000000300000000000000000010000001E00100000000C08C1980432C082C00000880225525000820000210200088880086488082022C09191842008609400C8C8071080800E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethylphenyl)acetamide;N-propylbutan-1-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethylphenyl)acetamide;N-propyl-1-butanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-ethylphenyl)acetamide;<I>N</I>-propylbutan-1-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethylphenyl)acetamide;N-propylbutan-1-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethylphenyl)ethanamide;N-propylbutan-1-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl(propyl)amine;N-(3-ethylphenyl)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H13NO.C7H17N/c1-3-9-5-4-6-10(7-9)11-8(2)12;1-3-5-7-8-6-4-2/h4-7H,3H2,1-2H3,(H,11,12);8H,3-7H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XGOJEMBTRBCNIE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.235813585 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H30N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNCCC.CCC1=CC(=CC=C1)NC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNCCC.CCC1=CC(=CC=C1)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 41.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.235813585 20 0 0 0 0 0 0 0 2 -1