25310830 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 8 7 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 2 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 3 9 10 4 5 7 14 8 15 7 8 11 16 17 18 19 20 21 22 23 12 24 13 25 26 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 11 6 24 12 13 25 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 5.4641 2.866 2.866 2 3.732 2.866 2 3.732 2 3.732 2.866 3.732 4.5981 1.4631 4.269 1.4631 4.269 1.69 1.4631 2.31 3.422 4.269 4.042 2.3291 3.732 4.5981 2.19 -2.31 -1.31 -0.81 -0.81 0.69 0.19 0.19 -2.81 -2.81 1.69 2.19 1.69 -1.12 -1.12 0.5 0.5 -2.2731 -3.12 -3.3469 -3.3469 -3.12 -2.2731 2 2.81 1.07 8 8 8 8 8 8 3 3 4 5 6 6 4 5 7 8 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 179 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0722000000000000000000000000000000000000000300000000000000000010000001E00000000000C08A1980632C08300000088022C52C0008200002102000888000864C8082022C0919184200860800048C9871080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-[4-(dimethylamino)phenyl]prop-2-enal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-[4-(dimethylamino)phenyl]-2-propenal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-3-[4-(dimethylamino)phenyl]prop-2-enal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-[4-(dimethylamino)phenyl]prop-2-enal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-[4-(dimethylamino)phenyl]prop-2-enal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-[4-(dimethylamino)phenyl]acrolein InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RUKJCCIJLIMGEP-ARJAWSKDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.099714038 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H13NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C=CC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)/C=C\C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.099714038 13 0 0 0 1 1 0 0 1 -1