191688 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 17 17 8 8 8 8 8 7 7 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 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 23 23 23 24 24 25 25 26 26 27 27 28 29 29 30 31 31 31 66 67 11 48 20 52 22 55 23 60 28 65 10 13 36 24 31 58 11 12 32 14 33 15 34 35 16 17 37 18 19 38 39 40 41 42 43 44 45 46 20 47 21 49 22 22 50 24 25 51 53 54 26 27 28 56 29 57 30 30 59 61 62 63 64 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 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 10 8 11 12 32 3 1 11 3 10 14 33 3 1 23 6 24 25 51 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 8.9045 8.9045 1.403 0.5369 2.269 8.27 7.404 3.135 10.0021 3.135 2.269 4.001 4.001 2.269 4.8671 4.001 4.8671 1.403 3.135 1.403 3.135 2.269 9.136 10.0021 9.136 8.27 10.0021 8.27 10.0021 9.136 10.8681 2.5981 2.8059 3.6025 4.3996 2.5981 4.001 5.1771 5.404 4.5571 4.621 4.001 3.381 4.5571 5.404 5.1771 0.866 1.403 3.672 3.672 8.5991 0 10.2141 10.6127 2.8059 7.7331 10.539 9.4651 10.539 8.27 9.136 11.1781 11.405 10.5581 7.404 9.9045 9.9045 0 2.5 6.4235 2.9235 1.9235 9.12 5.62 7.4235 10.12 6.4235 5.9235 5.9235 7.9235 4.9235 6.4235 8.9235 7.4235 4.4235 4.4235 3.4235 3.4235 2.9235 8.62 9.12 7.62 7.12 7.12 6.12 6.12 5.62 10.62 6.7335 5.6135 5.4485 5.4485 7.7335 7.3035 5.8865 6.7335 6.9604 8.9235 9.5435 8.9235 6.8865 7.1135 7.9604 4.7335 7.0435 4.7335 3.1135 8.31 3.2335 8.5374 9.2277 1.6135 7.43 7.43 10.43 5.81 9.74 5 10.0831 10.93 11.1569 5 0 2.5 3 3 8 8 8 8 8 8 5 8 8 8 8 8 8 10 11 14 14 18 19 20 21 23 25 25 26 27 28 29 12 3 18 19 20 21 22 22 6 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 352 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3800060000000000000000000000000000000000306000000000000000014000001E00100800000C3CE19806320682C002008002204200000200002020000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1<I>R</I>)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]phenol;4-[1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(isopropylamino)butyl]pyrocatechol;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H21NO3.C9H13NO2.2ClH/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-10-6-9(12)7-3-2-4-8(11)5-7;;/h5-8,10,13-17H,4H2,1-3H3;2-5,9-12H,6H2,1H3;2*1H/t;9-;;/m.0../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QZFAGHFGBLEISM-DBQHITQZSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.2001276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H36Cl2N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CNCC(C1=CC(=CC=C1)O)O.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CNC[C@@H](C1=CC(=CC=C1)O)O.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.2001276 31 3 1 2 0 0 0 0 4 -1