783886 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 19 19 19 20 20 20 14 19 16 20 4 12 36 5 6 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 11 32 33 34 35 13 37 38 14 15 16 17 39 18 18 40 41 42 43 44 45 46 47 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 1 2 1 2 1 1 1 1 1 1 1 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 2.6088 3.3741 4.4351 4.0524 3.0524 4.7595 2.3453 4.7595 2.3453 4.0524 3.0524 3.8263 4.209 3.6002 5.2004 3.9829 5.5831 4.9743 2 3.7568 4.6604 2.5154 3.2128 5.0695 5.3583 1.7464 2.0353 5.3583 5.0695 2.0353 1.7464 4.5893 3.8919 3.2128 2.5154 5.0497 3.4074 3.3034 5.5778 6.1978 5.2116 1.5081 1.6226 2.4919 3.184 3.9941 4.3296 -1.4733 -3.321 0.9068 1.8307 1.8307 2.5378 2.5378 3.5378 3.5378 4.2449 4.2449 0.1134 -0.8104 -1.6038 -0.941 -2.5277 -1.8648 -2.6582 -2.2666 -4.2449 1.7097 1.5207 1.2318 2.0008 2.6983 2.6983 2.0008 3.3773 4.0747 4.0747 3.3773 4.5549 4.8438 4.8438 4.5549 0.8259 0.5706 -0.2197 -0.4491 -1.9458 -3.231 -1.8892 -2.7585 -2.644 -4.4822 -4.8177 -4.0076 8 8 8 8 8 8 13 13 14 15 16 17 14 15 16 17 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 251 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A3000000000000000000000000000000000000000300000000000180000010000001E00100000000C2CC19806320682C004008002204200008208002020000888800E8C880D262284B11B84302A66D0118AA807B0C0B00E00000100000840000000020000108000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(2,3-dimethoxyphenyl)methyl]cyclooctanamine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(2,3-dimethoxyphenyl)methyl]cyclooctanamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(2,3-dimethoxyphenyl)methyl]cyclooctanamine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(2,3-dimethoxyphenyl)methyl]cyclooctanamine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 cyclooctyl(o-veratryl)amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C17H27NO2/c1-19-16-12-8-9-14(17(16)20-2)13-18-15-10-6-4-3-5-7-11-15/h8-9,12,15,18H,3-7,10-11,13H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XENNLTXIAAUKTA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 277.204179 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C17H27NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 277.40178 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC=CC(=C1OC)CNC2CCCCCCC2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC=CC(=C1OC)CNC2CCCCCCC2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 30.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 277.204179 20 0 0 0 0 0 0 0 1 1