7497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 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 6 23 3 4 5 6 9 10 7 11 12 8 13 14 15 16 17 18 19 20 21 22 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 6.3301 3.732 4.5981 2.866 3.732 5.4641 2 2.866 4.9966 4.1996 3.2646 2.4675 3.9441 4.3426 5.0656 5.8626 1.69 1.4631 2.31 2.556 2.3291 3.176 6.8671 1 0.5 1 1 -0.5 0.5 0.5 -1 1.475 1.475 1.475 1.475 -1.0826 -0.3923 0.0251 0.0251 1.0369 0.19 -0.0369 -0.4631 -1.31 -1.5369 0.69 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.8 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0622000000000000000000000000000000000000000000000000000000000000000001E00000800000000E180060200030002000000000000000000000000000000000800000210000000000000000000009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BFSVOASYOCHEOV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 117.115364102 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H15NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 117.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 117.115364102 8 0 0 0 0 0 0 0 1 -1