9794203 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 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 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 3 19 20 6 14 4 5 16 6 17 18 7 8 9 10 21 11 22 13 23 12 24 12 25 26 15 27 15 28 29 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 3 1 4 5 16 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 2.5369 3.403 3.403 4.269 3.403 4.269 2.5369 4.269 5.135 2.5369 4.269 3.403 5.135 3.403 4.269 3.403 4.481 4.8796 2 2.5369 2 4.8059 5.672 2 4.8059 3.403 5.672 2.866 4.269 0.25 1.75 -0.25 0.25 -1.25 1.25 -1.75 -1.75 1.75 -2.75 -2.75 -3.25 2.75 2.75 3.25 0.37 -0.3326 0.3577 -0.06 0.87 -1.44 -1.44 1.44 -3.06 -3.06 -3.87 3.06 3.06 3.87 8 8 5 8 8 8 8 8 8 8 8 8 8 2 2 3 5 5 6 7 8 9 10 11 13 14 6 14 1 7 8 9 10 11 13 12 12 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 175 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C07300000000000000000000000000000000000000003C400000000000000001C000001C00100000000C28C11E043C8092481000A0033467440082802031022008D8A03864980820E2C0D191842008609000C8C8071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-1-phenyl-2-(2-pyridyl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-1-phenyl-2-(2-pyridinyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>)-1-phenyl-2-pyridin-2-ylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-1-phenyl-2-pyridin-2-ylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-1-phenyl-2-pyridin-2-yl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S)-1-phenyl-2-(2-pyridyl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FWUQWDCOOWEXRY-ZDUSSCGKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.115698455 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H14N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(CC2=CC=CC=N2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)[C@H](CC2=CC=CC=N2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.115698455 15 1 1 0 0 0 0 0 1 -1