69911045 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 7 7 7 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 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 10 12 15 14 16 45 12 19 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 34 35 13 36 37 14 18 38 39 40 41 19 42 17 43 44 20 46 47 48 49 50 51 21 52 53 54 55 56 1 1 1 1 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 2 1 1 1 1 1 1 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 51 52 53 54 55 56 6.3301 8.8334 6.8301 4.5981 4.5981 5.4641 3.732 5.4641 3.732 6.3301 2.866 7.1391 2.866 8.0902 5.5211 9.7844 10.5275 2 5.8301 11.4786 12.2217 4.386 3.9875 4.8101 5.2087 5.6762 6.0747 3.52 3.1215 5.252 4.8535 3.9441 4.3426 6.5422 6.9407 2.654 2.2554 3.0781 3.4766 7.7991 8.5788 4.9315 9.4933 10.273 8.7044 10.8186 10.039 1.69 1.4631 2.31 5.4657 11.1875 11.9672 12.6366 12.6825 11.8069 2.9159 3.8638 4.4548 -0.0841 -1.0841 0.4159 -1.5841 1.4159 -2.5841 1.9159 -3.0841 3.5037 -4.0841 3.1947 3.5037 3.5548 4.224 -4.5841 4.4548 3.9149 4.5841 0.4985 -0.1917 -1.6667 -0.9764 -0.1667 0.5236 -1.0014 -1.6917 1.9986 1.3083 -3.1667 -2.4764 1.3333 2.0236 -2.5014 -3.1917 -4.6667 -3.9764 2.6473 2.813 3.3121 3.0074 3.1731 4.4703 4.7714 4.6057 -4.0471 -4.8941 -5.121 4.9564 3.3675 3.5332 4.1233 4.9989 5.0448 8 8 8 8 8 1 1 3 3 15 12 15 12 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 221 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B0000000000000000000000000000000160000000000000000000000000018000001C00100000000800C103042F9017CC1000A0001227640000802D1112A00940801830008048020088001400000810028000211080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1-decylimidazol-2-yl)methyl]butan-1-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1-decyl-2-imidazolyl)methyl]-1-butanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(1-decylimidazol-2-yl)methyl]butan-1-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1-decylimidazol-2-yl)methyl]butan-1-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1-decylimidazol-2-yl)methyl]butan-1-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl-[(1-decylimidazol-2-yl)methyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H35N3/c1-3-5-7-8-9-10-11-12-15-21-16-14-20-18(21)17-19-13-6-4-2/h14,16,19H,3-13,15,17H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VNBYXCSFPRQPEY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.283098129 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H35N3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCN1C=CN=C1CNCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCN1C=CN=C1CNCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 29.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.283098129 21 0 0 0 0 0 0 0 1 -1