9824145 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 8 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 17 9 12 4 11 24 16 17 5 6 18 7 19 20 21 22 23 8 25 10 27 14 15 26 13 16 28 29 30 13 17 31 32 33 34 35 36 37 38 39 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 2 6 5 18 2 1 7 5 25 8 27 10 2 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 2.866 6.3301 5.4641 6.3301 5.4641 7.1962 5.4641 4.5981 2.866 4.5981 7.1962 3.732 3.732 2 3.732 5.4641 4.5981 6.8671 5.252 4.8535 6.8862 7.7331 7.5062 5.7932 6.001 3.403 4.0611 7.5062 7.7331 6.8862 3.1951 1.69 1.4631 2.31 3.422 4.269 4.042 6.001 4.5981 -2.5 3.5 -2 2.5 2 2 1 0.5 -3.5 -0.5 4 -2 -1 -4 -4 -1 -2.5 2.81 2.5826 1.8923 1.4631 1.69 2.5369 3.81 0.69 -3.19 0.81 3.4631 4.31 4.5369 -0.69 -3.4631 -4.31 -4.5369 -4.5369 -4.31 -3.4631 -0.69 -3.12 8 8 5 8 8 8 8 3 3 4 10 10 12 12 16 17 2 13 16 13 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 228 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07320000000000000000000000000000000000000002C0000000000000000018000001E00100000000C3CE19A063E8692C81400A0023067440482882031602008D8A02F4C980E26E2C4B19B873828E4D011D8E8063000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,2S)-5-(5-isopropoxy-3-pyridyl)-N-methyl-pent-4-en-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)-4-penten-2-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>,2<I>S</I>)-<I>N</I>-methyl-5-(5-propan-2-yloxypyridin-3-yl)pent-4-en-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,2S)-N-methyl-5-(5-propan-2-yloxypyridin-3-yl)pent-4-en-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,2S)-N-methyl-5-(5-propan-2-yloxypyridin-3-yl)pent-4-en-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E,1S)-4-(5-isopropoxy-3-pyridyl)-1-methyl-but-3-enyl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/b7-5+/t12-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RPCVIAXDAUMJJP-PZBABLGHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.173213330 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H22N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC1=CN=CC(=C1)C=CCC(C)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](C/C=C/C1=CC(=CN=C1)OC(C)C)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.173213330 17 1 1 0 1 1 0 0 1 -1