70532606 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 69 70 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 21 22 22 23 23 23 25 25 26 26 26 27 27 27 28 28 29 29 30 31 31 10 49 19 65 22 66 24 68 30 69 32 70 9 12 37 21 23 56 10 11 33 13 34 14 35 36 15 16 38 17 18 39 40 41 42 43 44 45 46 47 19 48 20 50 24 24 51 22 52 53 25 54 26 27 55 28 29 57 58 59 60 61 62 30 63 31 64 32 32 67 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 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 9 7 10 11 33 3 1 10 1 9 13 34 3 1 22 3 21 25 54 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 69 70 8.807 7.9409 1.403 9.673 0.5369 2.269 10.539 3.135 10.539 9.673 11.405 11.405 9.673 12.2711 11.405 12.2711 8.807 10.539 8.807 10.539 3.135 2.269 4.001 9.673 2.269 4.001 4.8671 1.403 3.135 1.403 3.135 2.269 11.0759 9.673 11.0065 11.8036 10.0021 10.8681 12.5811 12.808 11.9611 12.025 11.405 10.785 11.9611 12.808 12.5811 8.27 8.807 11.0759 11.0759 3.3471 3.7456 1.732 3.4641 2.5981 4.621 4.001 3.381 4.5571 5.404 5.1771 0.866 3.672 7.404 1.403 3.672 10.2099 0 2.8059 4.81 1.31 4.81 0.31 1.31 0.31 5.81 5.81 4.81 4.31 4.31 6.31 3.31 4.81 7.31 5.81 2.81 2.81 1.81 1.81 4.81 4.31 6.31 1.31 3.31 7.31 5.81 2.81 2.81 1.81 1.81 1.31 5.12 4.93 3.835 3.835 6.12 6.62 4.2731 5.12 5.3469 7.31 7.93 7.31 5.2731 5.5 6.3469 3.12 5.43 3.12 1.5 4.2274 4.9177 4 6.62 6.12 7.31 7.93 7.31 5.2731 5.5 6.3469 3.12 3.12 1.62 5.43 1.5 0 1.62 0 3 3 8 8 8 8 8 8 3 8 8 8 8 8 8 9 10 13 13 17 18 19 20 22 25 25 28 29 30 31 11 1 17 18 19 20 24 24 3 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 409 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 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3800000000000000000000000000000000000000306000000000000000014000001E00100800000C3CE19806320682C002008002204200000200002020000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol;4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,2-diol;4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(isopropylamino)butyl]pyrocatechol;4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H21NO3.C11H17NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h5-8,10,13-17H,4H2,1-3H3;3-5,7,11-15H,6H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NWTHFUWLIKXSSS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.27298694 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H38N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.6 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.CC(C)NCC(C1=CC(=C(C=C1)O)O)O 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.CC(C)NCC(C1=CC(=C(C=C1)O)O)O 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 2021.05.07 450.27298694 32 3 0 3 0 0 0 0 2 -1