26757 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 2 6 7 3 4 15 5 16 17 18 19 20 8 9 13 21 22 23 24 25 10 26 11 27 12 28 12 29 30 14 31 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 2 1 3 4 15 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 3.732 3.732 2.866 4.5981 2.866 4.5981 2.866 2 3.732 2 3.732 2.866 4.5981 4.5981 4.269 2.654 2.2554 4.2881 5.135 4.9081 4.8101 5.2087 3.176 2.3291 2.556 1.4631 4.269 1.4631 4.269 2.866 4.5981 0.69 -0.31 -0.81 -0.81 -1.81 1.19 1.19 -2.31 -2.31 -3.31 -3.31 -3.81 2.19 3.19 0 -0.2274 -0.9177 -1.3469 -1.12 -0.2731 0.6074 1.2977 1.7269 1.5 0.6531 -2 -2 -3.62 -3.62 -4.43 3.81 6 8 8 8 8 8 8 2 5 5 8 9 10 11 1 8 9 10 11 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 195 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0720000000000000000000000000000000000000000300000000000000000010000001C00000000000C28C11804320083000000C01A204200000200002000000888000800880820228091118420002080008888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-N-methyl-1-phenyl-N-prop-2-ynyl-propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-N-methyl-1-phenyl-N-prop-2-ynyl-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-<I>N</I>-methyl-1-phenyl-<I>N</I>-prop-2-ynylpropan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-N-methyl-1-phenyl-N-prop-2-ynyl-propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl-[(1R)-1-methyl-2-phenyl-ethyl]-propargyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MEZLKOACVSPNER-GFCCVEGCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 187.136099547 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H17N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 187.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC=CC=C1)N(C)CC#C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H](CC1=CC=CC=C1)N(C)CC#C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 187.136099547 14 1 1 0 0 0 0 0 1 1