54841 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 19 3 7 6 15 27 4 5 20 6 21 22 8 9 23 24 10 13 11 25 12 26 16 17 14 28 14 29 18 30 31 32 33 34 19 35 36 37 38 19 39 40 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 1 5 4 20 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 40 3.732 7.1962 4.5981 5.4641 4.5981 6.3301 3.732 5.4641 3.732 2.866 5.4641 3.732 4.5981 4.5981 8.0622 2.866 2 4.5981 3.732 4.5981 5.0656 5.8626 6.7287 5.9316 6.001 3.1951 7.1962 6.001 3.1951 5.135 4.5981 8.3722 8.5991 7.7522 2.3291 2.31 1.4631 1.69 5.135 3.732 -0.25 -0.25 0.25 -0.25 1.25 0.25 -1.25 1.75 1.75 -1.75 2.75 2.75 -1.75 3.25 0.25 -2.75 -1.25 -2.75 -3.25 -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 -0.7131 -0.94 -1.7869 -3.06 -3.87 5 8 8 8 8 8 8 8 8 8 8 8 8 3 5 5 7 7 8 9 10 11 12 13 16 18 1 8 9 10 13 11 12 16 14 14 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 237 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07A2000000000000000000000000000000000000000306000000000000000014000001E00100000000C14E19806320682C004008002204200000208002020000888800E08880C262284B11A863820A6D01108A80790C0A00E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>)-<I>N</I>-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl-[(3R)-3-(2-methylphenoxy)-3-phenyl-propyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VHGCDTVCOLNTBX-QGZVFWFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.162314293 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H21NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.162314293 19 1 1 0 0 0 0 0 1 1