32490 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1 1 2 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 8.0622 7.1962 2.866 6.3301 4.5981 3.732 5.4641 2 2.866 8.9282 9.7942 7.1962 10.6603 4.1996 4.9966 4.1306 3.3335 5.8626 5.0656 6.3301 2.31 1.4631 1.69 2.246 2.866 3.486 9.3267 8.5297 9.3957 10.1928 10.9703 11.1972 10.3503 -0.25 1.25 -0.25 -0.25 -0.25 0.25 0.25 0.25 -1.25 0.25 -0.25 0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.87 0.7869 0.56 -0.2869 -1.25 -1.87 -1.25 0.7249 0.7249 -0.7249 -0.7249 -0.2869 0.56 0.7869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 138 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0733000000000000000000000000000000000000000000000000000000000000000001E00100000000800E18006020803C004000800000018000000000000000000800800010000000040000C00000016000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 propyl N-[3-(dimethylamino)propyl]carbamate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[3-(dimethylamino)propyl]carbamic acid propyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 propyl N-[3-(dimethylamino)propyl]carbamate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 propyl N-[3-(dimethylamino)propyl]carbamate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[3-(dimethylamino)propyl]carbamic acid propyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WZZLDXDUQPOXNW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 188.152478 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H20N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 188.2673 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCOC(=O)NCCCN(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCOC(=O)NCCCN(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 41.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 188.152478 13 0 0 0 0 0 0 0 1 2