212480 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 8 8 7 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 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 8 15 10 16 4 13 24 5 7 17 6 18 19 8 9 20 21 22 12 10 23 11 12 14 25 26 27 28 29 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 5 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 35 36 37 2.866 6.3301 5.4641 5.4641 4.5981 4.5981 6.3301 3.732 5.4641 5.4641 4.5981 3.732 6.3301 4.5981 2 7.1962 6.001 4.386 3.9875 6.0201 6.8671 6.6401 6.001 4.9272 3.1951 6.6401 6.8671 6.0201 3.9781 4.5981 5.2181 1.69 1.4631 2.31 7.5062 7.7331 6.8862 0 -2 2.5 1.5 1 0 1 -0.5 -0.5 -1.5 -2 -1.5 3 -3 -0.5 -1.5 1.81 1.5826 0.8923 0.4631 0.69 1.5369 -0.19 2.81 -1.81 2.4631 3.31 3.5369 -3 -3.62 -3 0.0369 -0.81 -1.0369 -2.0369 -1.19 -0.9631 3 8 8 8 8 8 8 4 6 6 8 9 10 11 7 8 9 12 10 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 198 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100000000C2CC19806320682C004008002204200000208002020000088800E08880C262284B11B84302024D01108A807F0D0F30E41000100000800008200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methyl-phenyl)-N-methyl-propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methylphenyl)-N-methyl-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methylphenyl)-<I>N</I>-methylpropan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methylphenyl)-N-methylpropan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methyl-phenyl)-N-methyl-propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(2,5-dimethoxy-4-methyl-phenyl)-1-methyl-ethyl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H21NO2/c1-9-6-13(16-5)11(7-10(2)14-3)8-12(9)15-4/h6,8,10,14H,7H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IWYGVDBZCSCJGT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1OC)CC(C)NC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1OC)CC(C)NC)OC 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 2021.10.14 223.157228913 16 1 0 1 0 0 0 0 1 -1