4631 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 8 11 6 33 12 17 5 7 24 6 20 21 8 22 9 10 23 25 26 27 31 32 28 29 30 12 13 14 15 34 16 35 16 36 37 18 38 39 19 40 41 42 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 1 1 1 1 2 1 1 1 1 1 2 1 1 1 6 2 5 8 22 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 6.3301 6.3301 4.5981 8.0622 8.0622 7.1962 8.9282 7.1962 8.9282 9.7942 6.3301 5.4641 7.1962 5.4641 7.1962 6.3301 3.732 2.866 2 8.2742 8.6728 6.6592 8.9282 7.5252 7.4082 7.8067 9.5482 9.4842 10.3312 10.1042 8.9282 8.3082 6.3301 7.7331 4.9272 7.7331 6.3301 3.3335 4.1306 2.866 1.4631 2 -0.75 1.25 -1.75 2.25 1.25 0.75 2.75 -0.25 3.75 2.25 -1.75 -2.25 -2.25 -3.25 -3.25 -3.75 -2.25 -1.75 -2.25 0.6674 1.3577 0.44 2.13 2.56 -0.8326 -0.1423 3.75 1.7131 1.94 2.7869 4.37 3.75 1.87 -1.94 -3.56 -3.56 -4.37 -2.725 -2.725 -1.13 -1.94 -2.87 3 8 8 8 8 8 8 6 11 11 12 13 14 15 2 12 13 14 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 246 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E0010080000083CE19006320682C006008000204200000208002020000888800E88880F362284311A863822A6D0119BA8078040000000000000000040000000000000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 1-(2-allyloxyphenoxy)-3-(isopropylamino)propan-2-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)-2-propanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 1-(2-allyloxyphenoxy)-3-(isopropylamino)propan-2-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 CEMAWMOMDPGJMB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.04.04 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 265.167794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C15H23NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 265.34802 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CC(C)NCC(COC1=CC=CC=C1OCC=C)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC(C)NCC(COC1=CC=CC=C1OCC=C)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 50.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 265.167794 19 1 0 1 0 0 0 0 1 1