4500 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 18 19 20 20 20 4 10 13 20 7 16 28 5 6 21 7 22 23 8 9 24 25 11 26 12 27 13 15 14 29 14 30 17 32 18 31 33 34 35 19 36 19 37 38 39 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 5 6 21 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 4.5981 2.866 8.0622 5.4641 6.3301 5.4641 7.1962 4.5981 6.3301 4.5981 4.5981 6.3301 3.732 5.4641 5.4641 8.9282 3.732 5.4641 4.5981 2 5.4641 5.9316 6.7287 7.5947 6.7976 4.0611 6.8671 8.0622 4.0611 6.8671 6.001 5.4641 9.2382 9.4651 8.6182 3.1951 6.001 4.5981 1.69 1.4631 2.31 -0.25 -1.25 -0.25 0.25 -0.25 1.25 0.25 1.75 1.75 -1.25 2.75 2.75 -1.75 3.25 -1.75 0.25 -2.75 -2.75 -3.25 -1.75 -0.37 -0.7249 -0.7249 0.7249 0.7249 1.44 1.44 -0.87 3.06 3.06 -1.44 3.87 -0.2869 0.56 0.7869 -3.06 -3.06 -3.87 -1.2131 -2.06 -2.2869 3 8 8 8 8 8 8 8 8 8 8 8 8 4 6 6 8 9 10 10 11 12 13 15 17 18 5 8 9 11 12 13 15 14 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 253 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000306000000000000000014000001E00100000000C14E19806320682C004008002204200000208002020000888800E88880D262284B11A863822A6D0110AA80790C0A00E00000000000040000000000000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methoxyphenoxy)-N-methyl-3-phenyl-propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methoxyphenoxy)-N-methyl-3-phenyl-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methoxyphenoxy)-<I>N</I>-methyl-3-phenylpropan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methoxyphenoxy)-N-methyl-3-phenyl-propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2-methoxyphenoxy)-3-phenyl-propyl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ITJNARMNRKSWTA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.157228913 20 1 0 1 0 0 0 0 1 -1