70443870 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 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 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 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 19 19 19 20 20 21 21 22 22 23 23 24 25 25 9 40 16 49 18 50 24 53 26 54 8 10 31 21 51 52 9 27 28 11 29 12 13 30 14 15 32 33 34 35 36 37 16 38 17 39 18 18 41 20 21 42 43 22 23 44 45 24 46 25 47 26 26 48 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 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 9 1 8 11 29 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 8.807 7.9409 9.673 2.269 0.5369 10.539 4.8671 10.539 9.673 11.405 9.673 11.405 12.2711 8.807 10.539 8.807 10.539 9.673 4.001 3.135 4.001 3.135 2.269 2.269 1.403 1.403 10.7511 11.1496 9.673 10.8681 10.0021 12.025 11.405 10.785 11.9611 12.808 12.5811 8.27 11.0759 8.807 11.0759 4.6116 4.2131 3.3905 3.789 3.672 2.269 0.866 7.404 10.2099 4.8671 5.404 2.8059 0 4.81 1.31 0.31 6.37 5.37 5.81 1.87 4.81 4.31 6.31 3.31 7.31 5.81 2.81 2.81 1.81 1.81 1.31 3.37 3.87 2.37 4.87 3.37 5.37 3.87 4.87 4.2274 4.9177 4.93 6.62 6.12 7.31 7.93 7.31 5.2731 5.5 6.3469 3.12 3.12 5.43 1.5 3.2623 3.9526 2.4777 1.7874 5.18 2.75 3.56 1.62 0 1.25 2.18 6.68 5.06 3 8 8 8 8 8 8 8 8 8 8 8 8 9 11 11 14 15 16 17 20 20 22 23 24 25 1 14 15 16 17 18 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 305 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 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00100800000C3CE19806320682C002008002204200000200002020000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminoethyl)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-(2-aminoethyl)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-(2-aminoethyl)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-(2-aminoethyl)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-(2-azanylethyl)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-(2-aminoethyl)pyrocatechol;4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H17NO3.C8H11NO2/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;9-4-3-6-1-2-7(10)8(11)5-6/h3-5,7,11-15H,6H2,1-2H3;1-2,5,10-11H,3-4,9H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DBIIHLZQZUFZKN-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.19982200 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H28N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NCC(C1=CC(=C(C=C1)O)O)O.C1=CC(=C(C=C1CCN)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NCC(C1=CC(=C(C=C1)O)O)O.C1=CC(=C(C=C1CCN)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 139 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.19982200 26 1 0 1 0 0 0 0 2 -1