72777 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 17 17 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 13 14 14 14 15 15 15 9 10 8 14 15 6 24 25 6 7 16 17 11 18 9 10 12 13 12 13 19 20 21 22 23 26 27 28 29 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 4 5 11 18 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 2 5.4641 3.732 4.5981 3.732 4.5981 3.732 3.732 2.866 4.5981 5.4641 2.866 4.5981 2.866 4.5981 3.52 3.1215 5.3342 5.1541 6.001 5.7741 2.3291 5.135 5.135 4.0611 2.556 2.3291 3.176 4.2881 5.135 4.9081 0.345 0.345 -2.655 2.845 1.345 1.845 0.345 -1.655 -0.155 -0.155 1.345 -1.155 -1.155 -3.155 -3.155 1.9276 1.2373 2.27 0.8081 1.035 1.8819 -1.465 -1.465 3.155 3.155 -2.6181 -3.465 -3.6919 -3.6919 -3.465 -2.6181 3 8 8 8 8 8 8 6 7 7 8 8 9 10 18 9 10 12 13 12 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 187 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0730000060000000000000000000000000000000000300000000000000000010000001C02100000000C2AC1182432C083400000800224424000820000210700008880086688082022C1939184200860900048C8071080800E08000000028100001000000005020000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-aminopropyl)-3,5-dichloro-N,N-dimethyl-aniline IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-aminopropyl)-3,5-dichloro-N,N-dimethylaniline IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-aminopropyl)-3,5-dichloro-N,N-dimethylaniline IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-azanylpropyl)-3,5-bis(chloranyl)-N,N-dimethyl-aniline IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [4-(2-aminopropyl)-3,5-dichloro-phenyl]-dimethyl-amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H16Cl2N2/c1-7(14)4-9-10(12)5-8(15(2)3)6-11(9)13/h5-7H,4,14H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DWBMENXBKOCHLV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 246.069054 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H16Cl2N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 247.16414 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=C(C=C(C=C1Cl)N(C)C)Cl)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=C(C=C(C=C1Cl)N(C)C)Cl)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 29.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 246.069054 15 1 0 1 0 0 0 0 1 1