67892406 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 17 17 8 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 67 68 13 59 14 60 27 63 28 64 31 65 32 66 11 15 41 12 16 42 13 33 34 14 35 36 17 37 18 38 19 20 39 21 22 40 23 25 24 26 43 44 45 46 47 48 49 50 51 52 53 54 27 55 28 56 29 57 30 58 31 32 31 61 32 62 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 13 3 11 17 37 3 1 14 4 12 18 38 3 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 9.606 9.606 8.807 1.403 7.9409 0.5369 9.673 2.269 10.539 3.135 10.539 3.135 9.673 2.269 11.405 4.001 9.673 2.269 11.405 12.2711 4.001 4.8671 8.807 1.403 10.539 3.135 8.807 1.403 10.539 3.135 9.673 2.269 10.7511 11.1496 3.3471 3.7456 9.673 2.269 10.8681 4.001 10.0021 2.5981 12.025 11.405 10.785 11.9611 12.808 12.5811 4.621 4.001 3.381 4.5571 5.404 5.1771 8.27 0.866 11.0759 3.672 8.807 1.403 11.0759 3.672 7.404 0 10.2099 2.8059 10.606 10.606 0 2.5 9.81 7.31 6.31 3.81 5.31 2.81 10.81 8.31 9.81 7.31 9.31 6.81 11.31 8.81 8.31 5.81 12.31 10.81 9.81 8.31 7.81 5.31 7.81 5.31 6.81 4.31 6.81 4.31 6.31 3.81 9.2274 9.9177 6.7274 7.4177 9.93 7.43 11.62 8.19 11.12 8.62 12.31 12.93 12.31 10.2731 10.5 11.3469 9.81 10.43 9.81 7.7731 8 8.8469 8.12 5.62 8.12 5.62 10.43 7.93 6.5 4 6.62 4.12 5 2.5 0 2.5 3 3 8 8 8 8 8 8 8 8 8 8 8 8 13 14 17 17 18 18 23 24 25 26 27 28 29 30 3 4 23 25 24 26 27 28 29 30 31 32 31 32 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 187 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 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 00000371F07B3800060000000000000000000000000000000000306000000000000000014000001E00100800000C3CE19806320682C002008002204200000200002020000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C11H17NO3.2ClH/c2*1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;;/h2*3-5,7,11-15H,6H2,1-2H3;2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LFNBHLIYUFVHKL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.1950423 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H36Cl2N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.1950423 32 2 0 2 0 0 0 0 4 -1