4601 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 42 43 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 3 6 8 18 19 4 5 21 7 9 10 11 8 22 23 12 13 24 25 14 26 16 27 17 28 15 29 30 31 32 15 33 34 20 35 20 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 3 1 4 5 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 42 43 3.732 2.866 4.5981 4.5981 5.4641 3.732 3.732 2.866 5.4641 6.3301 5.4641 3.732 2.866 5.4641 4.5981 7.1962 6.3301 2 3.732 7.1962 4.5981 4.3426 3.9441 2.2554 2.654 6.001 6.3301 4.9272 3.1951 3.176 2.3291 2.556 6.001 4.5981 7.7331 6.3301 2.31 1.4631 1.69 4.042 4.269 3.422 7.7331 0.25 2.75 -0.25 -1.25 0.25 1.25 -1.75 1.75 -1.75 -0.25 1.25 -2.75 -1.25 -2.75 -3.25 0.25 1.75 3.25 3.25 1.25 0.37 1.1423 1.8326 1.8577 1.1674 -1.44 -0.87 1.56 -3.06 -0.7131 -0.94 -1.7869 -3.06 -3.87 -0.06 2.37 3.7869 3.56 2.7131 2.7131 3.56 3.7869 1.56 3 8 8 8 8 8 8 8 8 8 8 8 8 3 4 4 5 5 7 9 10 11 12 14 16 17 1 7 9 10 11 12 14 16 17 15 15 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 260 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 0 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 00000371E07A2000000000000000000000000000000000000000306000000000000000014000001E00000000000C14E198063200830004008002204200000200002000000888000808880A262280311883300024C00118A80780C0E00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-[o-tolyl(phenyl)methoxy]ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-[(2-methylphenyl)-phenyl-methoxy]ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl-[2-[o-tolyl(phenyl)methoxy]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QVYRGXJJSLMXQH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.177964357 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H23NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.177964357 20 1 0 1 0 0 0 0 1 -1