95119 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 7 7 6 6 6 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 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 7 5 8 9 4 5 22 23 24 25 26 27 10 34 35 11 32 33 12 30 31 13 28 29 14 42 43 15 40 41 16 38 39 17 36 37 18 44 45 19 46 47 20 48 49 21 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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 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 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 5.4641 8.9282 7.1962 6.3301 8.0622 4.5981 5.4641 9.7942 8.9282 3.732 4.5981 10.6603 9.7942 2.866 4.5981 11.5263 9.7942 2 3.732 12.3923 10.6603 6.7976 7.5947 6.7287 5.9316 8.4607 7.6636 8.3176 8.7162 10.1928 9.3957 5.6762 6.0747 4.9966 4.1996 10.4048 10.0063 10.2617 11.0588 4.386 3.9875 3.3335 4.1306 3.2646 2.4675 4.8101 5.2087 11.9248 11.1278 9.1836 9.5822 1.69 1.4631 2.31 3.422 3.1951 4.042 12.0823 12.9292 12.7023 10.3503 11.1972 10.9703 1.25 1.25 1.25 1.75 1.75 1.75 0.25 1.75 0.25 1.25 -0.25 1.25 -0.25 1.75 -1.25 1.75 -1.25 1.25 -1.75 1.25 -1.75 0.7751 0.7751 2.225 2.225 2.225 2.225 0.3577 -0.3326 2.225 2.225 -0.3326 0.3577 2.225 2.225 -0.3577 0.3326 0.7751 0.7751 0.3326 -0.3577 0.7751 0.7751 2.225 2.225 -1.8326 -1.1423 2.225 2.225 -1.1423 -1.8326 1.7869 0.94 0.7131 -1.2131 -2.06 -2.2869 0.7131 0.94 1.7869 -2.2869 -2.06 -1.2131 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 158 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07B0000000000000000000000000000000000000000000000000000000000000000001C00000000000800C1000402000300000000000000000000000000000000000008000000000000C0000400000000008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N,N,N',N'-tetrabutylpropane-1,3-diamine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N,N,N',N'-tetrabutylpropane-1,3-diamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N,N,N',N'-tetrabutylpropane-1,3-diamine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N,N,N',N'-tetrabutylpropane-1,3-diamine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 dibutyl-[3-(dibutylamino)propyl]amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C19H42N2/c1-5-9-14-20(15-10-6-2)18-13-19-21(16-11-7-3)17-12-8-4/h5-19H2,1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GFQVCRLEDYPCAB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 298.334799 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C19H42N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 298.55018 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCN(CCCC)CCCN(CCCC)CCCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCN(CCCC)CCCN(CCCC)CCCC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 6.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 298.334799 21 0 0 0 0 0 0 0 1 1