5377793 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 8 8 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 4 1 1 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 4 4 5 14 15 18 7 8 9 10 11 9 21 10 22 23 24 13 25 13 16 17 26 27 28 29 30 31 32 19 33 20 34 19 20 35 36 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 11 6 25 13 26 12 2 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 2 3.732 3.732 2.866 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 2.866 2.866 4.5981 2.866 2 3.732 2.866 2 3.732 2.3291 5.135 2.3291 5.135 4.269 2.3291 4.9081 5.135 4.2881 3.176 2.3291 2.556 1.4631 4.269 1.4631 4.269 -4.75 -4.75 4.25 -4.25 3.25 1.25 2.75 2.75 1.75 1.75 0.25 -1.25 -0.25 4.75 4.75 -1.75 -1.75 -3.25 -2.75 -2.75 3.06 3.06 1.44 1.44 -0.06 0.06 4.2131 5.06 5.2869 5.2869 5.06 4.2131 -1.44 -1.44 -3.06 -3.06 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 12 12 16 17 18 18 7 8 9 10 9 10 16 17 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 333 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000000000000306000000000000000014000001C00040000000C0881180432C08310400081022442430082000021020028880008648A082022C0919184200860800048C8071080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-4-[(E)-2-(4-nitrophenyl)vinyl]aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-dimethyl-4-[(<I>E</I>)-2-(4-nitrophenyl)ethenyl]aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl-[4-[(E)-2-(4-nitrophenyl)vinyl]phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H16N2O2/c1-17(2)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(19)20/h3-12H,1-2H3/b4-3+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NVLSIZITFJRWPY-ONEGZZNKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.121177757 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H16N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C=CC2=CC=C(C=C2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.121177757 20 0 0 0 1 1 0 0 1 -1