444473 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 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 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 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 5 7 27 6 8 28 4 5 15 16 6 17 18 19 20 21 22 9 23 24 10 25 26 11 29 30 12 31 32 13 33 34 14 35 36 37 38 39 40 41 42 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 5.4641 9.7942 7.1962 8.0622 6.3301 8.9282 4.5981 10.6603 3.732 11.5263 2.866 12.3923 2 13.2583 6.7976 7.5947 8.4607 7.6636 6.7287 5.9316 8.5297 9.3267 4.9966 4.1996 10.2617 11.0588 5.4641 9.7942 3.3335 4.1306 11.9248 11.1278 3.2646 2.4675 11.9938 12.7908 1.69 1.4631 2.31 13.5683 13.7953 12.9483 -0.25 0.25 -0.25 0.25 0.25 -0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.87 0.87 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 0.2869 -0.56 -0.7869 -0.2869 0.56 0.7869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.3 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0730000000000000000000000000000000000000000000000000000000000000000001C00100000000800C10004020002C000000000000000000000000000000000800800000000000080000400000010008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N'-dibutylbutane-1,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N'-dibutylbutane-1,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>&apos;-dibutylbutane-1,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N'-dibutylbutane-1,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N'-dibutylbutane-1,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyl-[4-(butylamino)butyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H28N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h13-14H,3-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AHLHNAGJLPRDGU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.225248902 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H28N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNCCCCNCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNCCCCNCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.225248902 14 0 0 0 0 0 0 0 1 -1