14592 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 37 38 39 7 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 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 7 8 17 5 18 19 6 20 21 6 22 23 24 25 9 26 27 10 28 29 11 30 31 12 13 32 33 34 14 35 15 36 16 37 16 38 39 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 7 8 17 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 32 33 34 35 36 37 38 39 3.732 3.732 4.5411 2.923 4.232 3.232 4.5981 2.866 5.4641 2.866 6.3301 3.732 2 3.732 2 2.866 4.269 4.8511 5.1075 2.3566 2.613 4.8385 4.1672 3.2969 2.6256 4.1996 4.9966 2.654 2.2554 5.8626 5.0656 6.0201 6.8671 6.6401 4.269 1.4631 4.269 1.4631 2.866 1.4806 0.4806 2.0684 2.0684 3.0194 3.0194 -0.0194 -0.0194 0.4806 -1.0194 -0.0194 -1.5194 -1.5194 -2.5194 -2.5194 -3.0194 0.7906 1.5314 2.3205 2.3205 1.5314 3.1483 3.636 3.636 3.1483 -0.4944 -0.4944 0.5632 -0.1271 0.9555 0.9555 -0.5564 -0.3294 0.5175 -1.2094 -1.2094 -2.8294 -2.8294 -3.6394 3 8 8 8 8 8 8 2 10 10 12 13 14 15 7 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 178 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0720000000000000000000000000000000160000000300000000000000000010000001C00000000000C28C118043200830000008002204200000200002000000888000800880820228091118420002080008888071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-benzylbutyl)pyrrolidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-phenylpentan-2-yl)pyrrolidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-phenylpentan-2-yl)pyrrolidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-phenylpentan-2-yl)pyrrolidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-phenylpentan-2-yl)pyrrolidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-benzylbutyl)pyrrolidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OJCPSBCUMRIPFL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 217.183049738 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H23N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 217.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(CC1=CC=CC=C1)N2CCCC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(CC1=CC=CC=C1)N2CCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 217.183049738 16 1 0 1 0 0 0 0 1 -1