5534 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 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 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 7 8 11 9 10 12 4 7 15 16 8 17 18 6 9 19 20 10 21 22 23 24 25 26 27 28 29 30 13 31 32 14 33 34 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 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 5.4071 2.809 5.9071 4.9071 2.309 3.309 6.2161 4.5981 2 3.618 5.4071 2.809 4.5411 3.675 6.5135 5.8423 4.9719 4.3006 1.7026 2.3738 3.2442 3.9155 6.5261 6.7825 4.0317 4.2881 1.69 1.4336 4.1844 3.928 5.6192 6.0177 2.597 2.1984 1.75 -1.75 3.2888 3.2888 -3.2888 -3.2888 2.3378 2.3378 -2.3378 -2.3378 0.75 -0.75 0.25 -0.25 3.4178 3.9054 3.9054 3.4178 -3.4178 -3.9054 -3.9054 -3.4178 1.8008 2.59 2.59 1.8008 -1.8008 -2.59 -2.59 -1.8008 0.1674 0.8577 -0.1674 -0.8577 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 201 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0730000000000000000000000000000000162C00000000000000000000000000000001C00000000000800C100040000030000004010000000000000000000000000000800000000000080000400000000008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(1-pyrrolidinyl)but-2-ynyl]pyrrolidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-pyrrolidinobut-2-ynyl)pyrrolidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H20N2/c1-2-8-13(7-1)11-5-6-12-14-9-3-4-10-14/h1-4,7-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JSUAJTLKVREZHV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 192.162648646 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H20N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 192.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(C1)CC#CCN2CCCC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(C1)CC#CCN2CCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 192.162648646 14 0 0 0 0 0 0 0 1 -1