60656 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 17 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 53 9 10 16 19 13 52 14 15 39 7 8 9 24 8 25 26 27 28 29 30 11 31 32 12 33 34 17 18 14 16 35 36 37 22 23 38 40 41 20 42 21 43 20 21 44 45 46 47 48 49 50 51 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 1 2 1 2 1 1 1 1 1 1 1 1 1 13 4 14 16 35 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 8.8157 1.9486 2.8147 2.8147 4.5467 1.0826 0.5826 1.5826 1.0826 1.9486 2.8147 2.8147 3.6807 4.5467 5.4127 3.6807 3.6807 1.9486 2.8147 3.6807 1.9486 5.4127 6.2788 1.6815 0 0.4749 1.6903 2.1652 0.8706 0.472 1.7366 1.338 3.0267 3.4252 3.1438 4.7588 5.1573 4.8758 4.0098 3.8927 4.2913 4.2176 1.4117 4.2176 1.4117 6.0327 5.4127 4.7927 5.9688 6.8157 6.5888 2.8147 9.8157 6.5483 2.9766 8.4766 10.4766 11.4766 1.4766 0.6106 0.6106 2.4766 3.9766 4.4766 5.4766 9.9766 10.4766 11.9766 8.9766 5.9766 5.9766 7.4766 6.9766 6.9766 12.9766 11.4766 1.6371 0.8226 0 0 0.8226 3.0592 2.3689 4.5592 3.8689 3.894 4.5843 9.6666 9.894 10.5843 12.2866 11.7866 8.394 9.0843 5.6666 5.6666 7.2866 7.2866 12.9766 13.5966 12.9766 10.9397 11.1666 12.0135 11.0966 6.5483 8 8 5 8 8 8 8 12 12 13 17 18 19 19 17 18 4 20 21 20 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 286 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E07A3000040000000000000000001800000000000000300000000000000000010000001E00100800000D3CE19806320682C006008002204200000208002020000888800E08880F362284311A863820A6D0119BA80780C0A00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)propan-2-ol;hydrochloride IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)-2-propanol;hydrochloride IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)propan-2-ol;hydrochloride InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m0./s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 CHDPSNLJFOQTRK-LMOVPXPDSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 343.191422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C18H30ClNO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 343.8887 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O.Cl SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C)NC[C@@H](COC1=CC=C(C=C1)CCOCC2CC2)O.Cl Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 50.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 343.191422 23 1 1 0 0 0 0 0 2 1