65926 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 8 7 7 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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 7 5 7 9 8 25 26 5 6 8 16 17 18 7 19 20 21 22 10 23 24 11 12 13 27 14 28 15 29 15 30 31 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 5 6 8 16 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 4.8535 3.732 6.216 4.8147 3.8366 5.3147 4.6456 5.2215 2.866 2.866 2 3.732 2 3.732 2.866 4.4246 3.7718 3.2166 5.7296 5.8163 5.2647 4.6199 2.654 2.2554 6.4682 6.5804 1.4631 4.269 1.4631 4.269 2.866 -1.0283 0.3565 2.577 1.559 1.3511 0.693 -0.0502 2.4725 -0.1435 -1.1434 -1.6434 -1.6434 -2.6434 -2.6434 -3.1434 2.0408 1.9677 1.3511 0.2322 1.0574 3.091 2.6225 0.4392 -0.2511 3.1434 2.0755 -1.3334 -1.3334 -2.9534 -2.9534 -3.7634 3 8 8 8 8 8 8 4 10 10 11 12 13 14 8 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 224 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 1 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 00000371E0732000000000000000000000000000000160000000300000000000000000010000001E00100000000D00C1980430008340000088022152100082000020000008888108048808203280D1118420086096008888071480000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(aminomethyl)-1-benzyl-pyrrolidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(aminomethyl)-1-(phenylmethyl)-2-pyrrolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(aminomethyl)-1-benzylpyrrolidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(aminomethyl)-1-benzylpyrrolidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(aminomethyl)-1-(phenylmethyl)pyrrolidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(aminomethyl)-1-benzyl-2-pyrrolidone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H16N2O/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LCAFGJGYCUMTGS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.126263138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H16N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(CN(C1=O)CC2=CC=CC=C2)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(CN(C1=O)CC2=CC=CC=C2)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.126263138 15 1 0 1 0 0 0 0 1 -1