60835 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 16 8 7 6 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 21 7 18 4 8 6 19 28 5 7 22 6 23 24 25 26 11 9 12 10 13 14 16 17 27 15 29 20 30 15 31 32 21 33 18 34 35 36 37 38 21 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 4 2 5 7 22 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 4.6551 6.3301 2.866 5.4641 4.5981 3.732 5.4641 6.3301 7.1962 7.1962 6.2731 5.4641 8.0901 6.3301 5.4641 8.0901 5.9641 4.9641 2 8.9962 8.9962 5.4641 4.9966 4.1996 3.3335 4.1306 6.8628 2.866 4.9272 8.0829 6.3301 4.9272 8.0829 6.3285 4.5997 1.69 1.4631 2.31 9.5319 9.5319 -2.0857 0.0021 0.0021 -0.4979 0.0021 -0.4979 -1.4979 1.0021 1.5021 2.5021 -2.0857 1.5021 0.9674 3.0021 2.5021 3.0368 -3.0368 -3.0368 -0.4979 1.4813 2.5229 0.1221 0.477 0.477 -0.9729 -0.9729 -1.8941 0.6221 1.1921 0.3475 3.6221 2.8121 3.6567 -3.5383 -3.5383 0.039 -0.8079 -1.0348 1.1692 2.835 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 7 8 8 9 9 10 10 11 12 13 14 16 17 20 7 18 2 11 9 12 10 13 14 16 17 15 20 15 21 18 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 312 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 00000371E07A2000400000000000000000000000000120000000306000000000000000C1D400001E04100000000C14E5D806B207C2C004088402204200000308802028104888980E08880C2622A4B11A863820A6D01128A80790C0B00E80000100001800000000020000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-N-methyl-3-(1-naphthalenyloxy)-3-thiophen-2-yl-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>)-<I>N</I>-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl-[(3S)-3-(1-naphthoxy)-3-(2-thienyl)propyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZEUITGRIYCTCEM-KRWDZBQOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.11873540 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19NOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.11873540 21 1 1 0 0 0 0 0 1 1