70654644 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 35 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 15 15 16 16 17 18 18 19 33 34 14 14 15 26 13 28 29 17 19 9 10 13 11 12 14 11 20 12 21 22 23 24 25 16 17 18 27 30 19 31 32 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 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 0 3 6.5369 8.269 6.5369 7.403 7.403 7.403 8.269 6.5369 8.269 6.5369 7.403 7.403 8.269 9.135 7.403 9.135 8.269 8.8059 6 8.8059 6 7.615 8.0135 8.8059 9.672 6.5369 6 6.866 9.672 8.269 1 4 4.37 4.37 5.62 5.62 0.62 8.12 2.12 4.12 2.62 2.62 3.62 3.62 1.12 5.12 6.62 7.12 7.12 8.12 8.62 2.31 2.31 3.93 3.93 0.5374 1.2277 5.31 6.81 0 0.93 6.81 8.43 9.24 4.37 4.37 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 10 15 15 16 18 17 19 9 10 11 12 11 12 16 17 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 249 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07320000018000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19A043CC092C81000A8023577540082802035122008D8A13874D80860F2C09591942108609400C8C9871888008E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(aminomethyl)-N-(3-pyridyl)benzamide;dihydrobromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(aminomethyl)-N-(3-pyridinyl)benzamide;dihydrobromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(aminomethyl)-<I>N</I>-pyridin-3-ylbenzamide;dihydrobromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(aminomethyl)-N-pyridin-3-ylbenzamide;dihydrobromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(aminomethyl)-N-pyridin-3-yl-benzamide;dihydrobromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(aminomethyl)-N-(3-pyridyl)benzamide;dihydrobromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H13N3O.2BrH/c14-8-10-3-5-11(6-4-10)13(17)16-12-2-1-7-15-9-12;;/h1-7,9H,8,14H2,(H,16,17);2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DKPMQVGGWSJCEG-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.95614 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H15Br2N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)CN.Br.Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)CN.Br.Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.95819 19 0 0 0 0 0 0 0 3 -1