9859674 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 40 41 8 7 6 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 7 13 3 8 24 4 5 19 6 20 21 7 22 23 11 25 26 10 9 27 28 14 29 30 12 31 32 33 34 13 15 16 35 36 37 17 38 18 39 18 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 3 2 4 5 19 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 40 41 4.6783 7.7619 6.7619 6.2619 6.2619 6.7619 5.2619 8.2619 9.2619 4.6783 6.2619 3.732 3.732 9.7619 2.866 2.866 2 2 7.0719 5.7869 5.7869 6.8445 6.1542 8.0719 7.2368 7.2368 7.6793 8.3695 9.8445 9.1542 4.8709 5.7249 5.9519 6.7988 9.2249 10.0719 10.2988 2.866 2.866 1.4631 1.4631 0.4273 0.366 0.366 -0.5 1.232 -1.366 1.232 -0.5 -0.5 2.0368 -2.232 1.732 0.7321 -1.366 2.232 0.2321 1.732 0.7321 0.903 -0.1015 -0.8985 1.4441 1.8426 0.903 -1.7646 -0.9675 -0.7121 -1.1106 -0.2879 0.1106 2.6261 -1.922 -2.769 -2.542 -1.676 -1.903 -1.056 2.8521 -0.3879 2.042 0.4221 8 8 3 8 8 8 8 8 8 8 8 1 1 3 7 10 12 12 13 15 16 17 7 13 4 10 12 13 15 16 17 18 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 231 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A200000000000000000000000000000012000000030000000000000004801F000001E00100000000C2CC198043206C2C004408802A05200000208002420000888810E08C80C263A84B51B863920A6D01188A98798C8E08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(benzofuran-2-yl)-N-propyl-pentan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-benzofuranyl)-N-propyl-2-pentanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-benzofuran-2-yl)-<I>N</I>-propylpentan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-benzofuran-2-yl)-N-propylpentan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-benzofuran-2-yl)-N-propyl-pentan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(benzofuran-2-ylmethyl)butyl-propyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H23NO/c1-3-7-14(17-10-4-2)12-15-11-13-8-5-6-9-16(13)18-15/h5-6,8-9,11,14,17H,3-4,7,10,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LJHIBIVAYHQPBT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.177964357 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H23NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(CC1=CC2=CC=CC=C2O1)NCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(CC1=CC2=CC=CC=C2O1)NCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.177964357 18 1 0 1 0 0 0 0 1 -1