16090355 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 53 17 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 15 15 15 29 14 7 14 24 11 25 26 7 9 10 16 17 9 11 12 18 13 19 20 21 13 22 23 15 27 28 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 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 7.0747 0 5.3426 6.2087 3.6106 5.3426 5.3426 4.4766 4.4766 6.2087 3.6106 5.3426 6.2087 6.2087 7.0747 5.1306 4.732 3.9397 6.7456 3.3985 3 5.3426 6.7456 6.7456 3.0737 4.1475 7.2867 7.6853 1 7.31 3.405 6.31 4.81 0.31 3.31 4.31 1.81 2.81 2.81 1.31 1.31 1.81 5.81 6.31 4.8926 4.2023 3.12 3.12 1.8926 1.2023 0.69 1.5 4.5 0 0 5.7274 6.4177 3.405 8 8 8 8 8 8 6 6 8 8 10 12 9 10 9 12 13 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 187 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0732000040200000000000000000000000000000000300000000000000000010000001E00300000000C00C39804300082C000008802215210008200002000000888800804880820228091118420086096008888071080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[3-(aminomethyl)phenyl]methyl]-2-iodo-acetamide;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[3-(aminomethyl)phenyl]methyl]-2-iodoacetamide;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[[3-(aminomethyl)phenyl]methyl]-2-iodoacetamide;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[3-(aminomethyl)phenyl]methyl]-2-iodoacetamide;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[3-(aminomethyl)phenyl]methyl]-2-iodanyl-ethanamide;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(aminomethyl)benzyl]-2-iodo-acetamide;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H13IN2O.ClH/c11-5-10(14)13-7-9-3-1-2-8(4-9)6-12;/h1-4H,5-7,12H2,(H,13,14);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AYDAMLXMRCRIPK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.98394 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H14ClIN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.59 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)CNC(=O)CI)CN.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)CNC(=O)CI)CN.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.98394 15 0 0 0 0 0 0 0 2 -1