67903059 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 17 7 7 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 2 2 2 3 4 4 4 5 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 15 16 16 17 17 18 18 19 15 4 5 6 14 7 8 20 9 10 21 11 12 22 13 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 16 17 18 39 19 40 19 41 42 1 1 1 1 3 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 1 1 1 1 2 1 1 4 2 7 8 20 3 1 7 4 13 14 23 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 32 33 34 35 36 37 38 39 40 41 42 2 4.5981 2 4.5981 5.4641 3.732 3.732 5.4641 5.4641 6.3301 3.732 2.866 3.732 2.866 2.866 4.5981 2.866 4.5981 3.732 5.135 5.4641 3.732 3.732 5.1541 6.001 5.7741 6.0841 5.4641 4.8441 6.0201 6.8671 6.6401 4.352 3.732 3.112 2.556 2.3291 3.176 5.135 2.3291 5.135 3.732 -1 1.5 1 0.5 2 2 0 0 3 1.5 3 1.5 -1 0.5 -1.5 -1.5 -2.5 -2.5 -3 0.81 1.38 1.38 0.62 -0.5369 -0.31 0.5369 3 3.62 3 0.9631 1.19 2.0369 3 3.62 3 2.0369 1.19 0.9631 -1.19 -2.81 -2.81 -3.62 3 3 8 8 8 8 8 8 4 7 13 13 15 16 17 18 8 14 15 16 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B0000040000000000000000000000000000000000300000000000000000010000001C02000000000D2AC1182432008300000090062042000002000020050008880008028808A02281931184200020800088880F1080C00E80000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)-3-(diisopropylamino)butanenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)-3-(diisopropylamino)butyronitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H23ClN2/c1-11(2)19(12(3)4)13(5)15(10-18)14-8-6-7-9-16(14)17/h6-9,11-13,15H,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XQSXUHUMMIYWBN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.1549764 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H23ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.82 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N(C(C)C)C(C)C(C#N)C1=CC=CC=C1Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N(C(C)C)C(C)C(C#N)C1=CC=CC=C1Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 27 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.1549764 19 2 0 2 0 0 0 0 1 -1