2837960 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 7 7 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 3 4 8 6 7 9 5 17 18 6 19 20 7 21 22 23 24 25 26 10 27 28 29 30 31 11 12 13 32 14 33 15 34 15 35 16 36 37 38 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 1 1 1 2 1 2 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 3.1235 2.6235 4.0245 2.2225 4.247 2 3.6235 3.1235 2.1896 3.9895 3.9895 4.8555 4.8555 5.7216 5.7216 6.5876 4.1624 4.6445 1.6025 2.0846 4.8056 4.6335 1.6134 1.4414 4.1821 3.4855 2.5129 2.9114 2.7482 1.9206 1.631 3.4526 4.8555 4.8555 6.2585 6.2776 7.1245 6.8976 -0.0458 2.1448 0.3881 0.3881 1.363 1.363 2.1448 -1.0458 3.0458 -1.5458 -2.5458 -1.0458 -3.0458 -1.5458 -2.5458 -3.0458 -0.2164 0.3881 0.3881 -0.2164 1.094 1.8477 1.8477 1.094 2.4138 2.7493 -0.9381 -1.6284 3.3148 3.6044 2.7768 -2.8558 -0.4258 -3.6658 -1.2358 -3.5827 -3.3558 -2.5089 8 8 8 8 8 8 10 10 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 197 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0730000000000000000000000000000000000000000300000000580000000010000001C00000000000C00C1180432008300000080022042000082000020000008880008048808602280D1119420086080008888071080000E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-methyl-4-(p-tolylmethyl)-1,4-diazepane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-methyl-4-(4-methylbenzyl)-1,4-diazepane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H22N2/c1-13-4-6-14(7-5-13)12-16-9-3-8-15(2)10-11-16/h4-7H,3,8-12H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 LOIBWUOPTHOTOH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 218.178299 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H22N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 218.33788 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC=C(C=C1)CN2CCCN(CC2)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC=C(C=C1)CN2CCCN(CC2)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 6.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 218.178299 16 0 0 0 0 0 0 0 1 1