4946 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 7 10 4 33 5 6 24 5 7 20 21 22 8 9 23 25 26 27 31 32 28 29 30 11 13 12 14 15 17 16 34 18 35 16 36 37 19 38 19 39 40 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 2 1 1 1 1 2 1 1 1 1 2 1 1 4 2 5 7 20 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 5.4641 5.4641 3.732 4.5981 3.732 2.866 4.5981 2.866 2 5.4641 6.3301 6.3301 4.5981 7.2241 5.4641 4.5981 7.2241 8.1301 8.1301 4.5981 3.52 3.1215 2.866 4.269 4.386 3.9875 2.246 2.31 1.4631 1.69 2.866 3.486 5.4641 4.0611 7.2169 5.4641 4.0611 7.2169 8.6659 8.6659 0.7327 -1.2673 -2.2673 -0.7673 -1.2673 -2.7673 0.2327 -3.7673 -2.2673 1.7327 2.2327 3.2327 2.2327 1.698 3.7327 3.2327 3.7673 2.2118 3.2535 -1.6173 -0.6847 -1.375 -2.1473 -2.5773 0.8153 0.125 -3.7673 -1.7304 -1.9573 -2.8043 -4.3873 -3.7673 -1.8873 1.9227 1.078 4.3527 3.5427 4.3873 1.8998 3.5656 3 8 8 8 8 8 8 8 8 8 8 8 4 10 10 11 11 12 12 13 14 15 17 18 20 11 13 12 14 15 17 16 18 16 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 257 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A3000000000000000000000000000000000000000306000000000000000C15000001E00100800000C3CE198063206C2C006008002204200000208002020000888800E08880F362284311A863820A6D0119BA80780C0B00E80000100001800000000020000300000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(1-naphthalenyloxy)-3-(propan-2-ylamino)-2-propanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(isopropylamino)-3-(1-naphthoxy)propan-2-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 AQHHHDLHHXJYJD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 259.157229 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C16H21NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 259.34344 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 41.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 259.157229 19 1 0 1 0 0 0 0 1 1