92224 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 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 2 3.732 3.732 4.5981 2.866 3.732 4.5981 2.866 4.5981 2.866 3.732 2.866 2.866 5.135 2.3291 5.135 2.3291 4.9081 5.135 4.2881 3.176 2.3291 2.556 4.269 2.3291 3.403 -3.25 2.75 1.75 1.25 1.25 -0.25 0.25 0.25 3.25 3.25 -1.25 -1.75 -2.75 1.56 1.56 -0.06 -0.06 2.7131 3.56 3.7869 3.7869 3.56 2.7131 -1.56 -1.44 -3.06 8 8 8 8 8 8 1 3 3 4 5 6 6 11 4 5 7 8 7 8 12 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 3-[4-(dimethylamino)phenyl]prop-2-enal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(dimethylamino)phenyl]-2-propenal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(dimethylamino)phenyl]prop-2-enal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(dimethylamino)phenyl]prop-2-enal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(dimethylamino)phenyl]prop-2-enal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RUKJCCIJLIMGEP-UHFFFAOYSA-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=CC=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 0 1 0 1 -1