46093 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 16 16 16 12 15 15 5 10 11 15 16 31 6 7 17 8 9 18 19 20 12 21 13 22 23 24 25 26 27 28 14 14 29 30 32 33 34 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 5 3 6 7 17 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 3.403 4.269 6.001 2.5369 5.135 5.135 4.269 4.269 6.001 6.001 6.8671 4.269 6.001 5.135 3.403 2.5369 5.135 4.579 3.732 3.959 3.732 6.538 6.621 6.001 5.381 6.5571 7.404 7.1771 6.538 5.135 2 1.9169 2.5369 3.1569 -1 -2.5 2.5 -2.5 2 1 2.5 0.5 0.5 3.5 2 -0.5 -0.5 -1 -2 -3.5 2.62 3.0369 2.81 1.9631 0.81 0.81 3.5 4.12 3.5 1.4631 1.69 2.5369 -0.81 -1.62 -2.19 -3.5 -4.12 -3.5 3 8 8 8 8 8 8 5 6 6 8 9 12 13 7 8 9 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 231 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733000000000000000000000000000000000000000300000000000000000010000001E00100000000C2CC19804320E83C004008802204218008208002020000888800E0C890C262284B11B8C322864C21108A807B0C0B00E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-[1-(dimethylamino)ethyl]phenyl] N-methylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid [3-[1-(dimethylamino)ethyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-[1-(dimethylamino)ethyl]phenyl] <I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-[1-(dimethylamino)ethyl]phenyl] N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-[1-(dimethylamino)ethyl]phenyl] N-methylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid [3-[1-(dimethylamino)ethyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KQOUPMYYRQWZLI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.136827821 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H18N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CC(=CC=C1)OC(=O)NC)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CC(=CC=C1)OC(=O)NC)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.136827821 16 1 0 1 0 0 0 0 1 -1