104973 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 17 17 17 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 14 14 15 15 16 16 19 19 19 20 20 17 18 20 8 10 19 11 13 32 12 13 31 13 16 9 21 22 14 15 20 23 24 17 18 16 25 26 17 29 18 30 27 28 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 5.4641 2 2 2.866 3.732 4.7026 5.5116 3.732 3.732 2.866 3.732 5.6808 4.5981 4.5981 2.866 6.1808 4.5981 2.866 2 2 3.9441 4.3426 3.0781 3.4766 6.2472 5.4892 6.5956 6.6823 5.135 2.3291 4.2418 3.1951 2.31 1.4631 1.69 1.788 1.3894 1.5453 1.5453 -4.4547 -1.9547 2.5453 4.0398 2.6386 -1.4547 -0.4547 -2.9547 1.5453 4.2477 3.0453 0.0453 0.0453 3.3817 1.0453 1.0453 -1.4547 -3.4547 -2.0373 -1.347 -3.5373 -2.847 4.4999 4.8374 2.921 3.7461 -0.2647 -0.2647 4.4547 2.8553 -0.9178 -1.1447 -1.9916 -2.8721 -3.5624 8 8 8 8 8 8 9 9 11 11 14 15 14 15 17 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 328 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0738000060000000000000000000000000100000000300000000000000000010000001C02100000000C0BC1186433C083C00000A00224426400820001210500018880084688886022C19B91D42008689002C8C8271080000E08000020008000101000004001000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phenyl]-4,5-dihydro-1<I>H</I>-imidazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2,6-bis(chloranyl)-4-[[2-chloroethyl(methyl)amino]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloroethyl-[3,5-dichloro-4-(2-imidazolin-2-ylamino)benzyl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H17Cl3N4/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9)19-13-17-3-4-18-13/h6-7H,2-5,8H2,1H3,(H2,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XFDVJGKSQRUEEM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.051880 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H17Cl3N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCCl)CC1=CC(=C(C(=C1)Cl)NC2=NCCN2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCCl)CC1=CC(=C(C(=C1)Cl)NC2=NCCN2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 39.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.051880 20 0 0 0 0 0 0 0 1 -1