8793 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 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 5 27 4 6 28 4 19 20 21 22 7 23 24 8 25 26 9 11 10 12 13 29 14 30 15 31 16 32 17 33 18 34 17 35 18 36 37 38 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 2 1 2 1 2 1 2 1 1 1 1 1 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 3.732 4.5981 3.732 4.5981 2.866 5.4641 2.866 5.4641 3.732 4.5981 2 6.3301 3.732 4.5981 2 6.3301 2.866 5.4641 3.52 3.1215 4.8101 5.2087 2.654 2.2554 5.6762 6.0747 4.269 4.0611 4.269 4.0611 1.4631 6.8671 4.269 4.0611 1.4631 6.8671 2.866 5.4641 -1.25 1.25 -0.25 0.25 -1.75 1.75 -2.75 2.75 -3.25 3.25 -3.25 3.25 -4.25 4.25 -4.25 4.25 -4.75 4.75 0.3326 -0.3577 -0.3326 0.3577 -1.1674 -1.8577 1.1674 1.8577 -1.56 1.56 -2.94 2.94 -2.94 2.94 -4.56 4.56 -4.56 4.56 -5.37 5.37 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 11 12 13 14 15 16 9 11 10 12 13 14 15 16 17 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 171 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B0000000000000000000000000000000000000000306000000000000000014000001C00100000000C00C11804300082C000008002204200008200002000000888800804880860228091119420086090008888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N'-dibenzylethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N'-bis(phenylmethyl)ethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>&apos;-dibenzylethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N'-dibenzylethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N'-bis(phenylmethyl)ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-[2-(benzylamino)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JUHORIMYRDESRB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.162648646 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H20N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.162648646 18 0 0 0 0 0 0 0 1 -1