23480 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 44 45 46 47 48 7 6 6 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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 4 26 3 6 22 5 23 24 9 10 11 7 8 25 27 28 29 12 14 13 15 30 31 32 33 34 35 36 37 38 16 39 17 40 18 41 19 42 20 43 21 44 20 45 21 46 47 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 2 1 3 6 22 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 44 45 46 47 48 3 3.866 3.866 3 4.732 4.732 4.732 5.5981 3 2 4 3.866 6.4641 5.5981 5.5981 3.866 7.3301 5.5981 6.4641 4.732 7.3301 3.866 3.2554 3.654 4.732 2.4631 5.042 5.269 4.422 3.62 3 2.38 2 1.38 2 4 4.62 4 3.3291 6.4641 6.135 5.0611 3.3291 7.8671 6.135 6.4641 4.732 7.8671 1.5 1 0 2.5 -0.5 1.5 -1.5 0 3.5 2.5 2.5 -2 -0.5 -2 1 -3 0 -3 1.5 -3.5 1 1.62 0.1077 -0.5826 0.12 1.19 0.9631 1.81 2.0369 3.5 4.12 3.5 3.12 2.5 1.88 1.88 2.5 3.12 -1.69 -1.12 -1.69 1.31 -3.31 -0.31 -3.31 2.12 -4.12 1.31 3 8 8 8 8 8 8 8 8 8 8 8 8 2 7 7 8 8 12 13 14 15 16 17 18 19 6 12 14 13 15 16 17 18 19 20 21 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07A0000000000000000000000000000000000000000306000000000000000014000001C00100000000DA8C11804320082C000008002204200000200002000000888800800880820228091108420002090008888071080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-tert-butyl-4,4-diphenyl-butan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-tert-butyl-4,4-diphenyl-2-butanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-<I>tert</I>-butyl-4,4-diphenylbutan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-tert-butyl-4,4-diphenylbutan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-tert-butyl-4,4-diphenyl-butan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl-(1-methyl-3,3-diphenyl-propyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UISARWKNNNHPGI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.214349865 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H27N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.214349865 21 1 0 1 0 0 0 0 1 -1