70976698 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 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 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 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 26 26 26 27 27 28 28 29 29 30 30 31 32 32 33 34 34 34 22 61 23 63 26 64 25 66 31 70 8 11 40 27 34 60 9 12 35 10 36 37 14 38 39 13 41 42 43 44 45 15 46 47 16 17 18 19 20 48 21 49 23 50 24 51 22 52 22 53 25 25 54 27 28 55 56 57 29 30 31 58 32 59 33 33 62 65 67 68 69 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 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 8 6 9 12 35 3 1 26 3 27 28 55 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 68 69 70 9.1972 2.269 3.4641 0.5369 2.5981 4.8671 5.1962 4.8671 5.7331 5.7331 4.001 4.001 4.001 6.5991 3.135 7.4651 6.5991 3.135 2.269 8.3312 7.4651 8.3312 2.269 1.403 1.403 4.3301 5.1962 4.3301 3.4641 5.1962 3.4641 5.1962 4.3301 6.0622 5.404 6.3437 5.9451 5.1225 5.521 5.404 3.3905 3.789 3.691 3.4641 4.311 4.6116 4.2131 7.4651 6.0622 3.672 2.269 8.8681 7.4651 0.866 4.3301 5.4082 5.8067 2.9272 5.7331 4.6592 9.1972 5.7331 2.8059 3.4641 4.3301 0 6.3722 6.5991 5.7522 2.5981 8.7769 17.7769 4.12 16.7769 0.62 13.2769 5.12 12.2769 11.7769 10.7769 13.7769 11.7769 14.7769 10.2769 15.2769 10.7769 9.2769 16.2769 14.7769 10.2769 8.7769 9.2769 16.7769 15.2769 16.2769 3.62 4.12 2.62 2.12 2.12 1.12 1.12 0.62 5.62 12.5869 11.6693 12.3595 10.8846 10.1943 13.5869 13.8846 13.1943 12.3139 11.4669 11.24 14.6693 15.3595 11.3969 8.9669 16.5869 14.1569 10.5869 8.1569 14.9669 4.24 3.5374 4.2277 2.43 2.43 5.43 8.1569 0.81 18.0869 4.74 0 16.4669 5.0831 5.93 6.1569 0 3 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 14 14 15 15 16 17 18 19 20 21 23 24 26 28 28 29 30 31 32 12 16 17 18 19 20 21 23 24 22 22 25 25 3 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 434 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B38000000000000000000000000000000000000003060C0000000000000015000001E00100800000C3CE19806320682C002008002204200000200002020000888800E88880B362282911384700124D011999807D0D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[2-[[3-(4-hydroxyphenyl)-1-methyl-propyl]amino]ethyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol 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-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;3-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[2-[[3-(4-hydroxyphenyl)-1-methyl-propyl]amino]ethyl]pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H23NO3.C9H13NO2/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;1-10-6-9(12)7-3-2-4-8(11)5-7/h4-9,12-13,19-22H,2-3,10-11H2,1H3;2-5,9-12H,6H2,1H3/t;9-/m.0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WDKDGPIEUOEFAQ-NPULLEENSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.26242225 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H36N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O.CNCC(C1=CC(=CC=C1)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O.CNC[C@@H](C1=CC(=CC=C1)O)O 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 2021.05.07 468.26242225 34 2 1 1 0 0 0 0 2 -1