70368057 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 39 40 41 42 43 8 7 7 6 6 6 6 6 6 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 2 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 14 22 4 9 25 6 8 5 7 6 10 11 8 24 13 12 26 27 14 28 15 29 16 17 18 30 31 15 32 19 33 20 34 23 35 21 36 21 37 38 39 40 41 42 43 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 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 39 40 41 42 43 2.868 6.3981 6.3981 6.3981 5.532 5.532 7.2641 7.2641 7.2641 4.6381 4.6381 7.2641 8.1301 3.732 3.732 6.3981 8.1301 8.1301 6.3981 8.1301 7.2641 2 8.9962 7.801 5.8611 7.4762 7.8747 4.6453 4.6453 8.7407 8.3422 3.1963 5.8611 8.6671 7.5932 5.8611 8.6671 7.2641 1.6921 1.4619 2.3079 8.9962 9.5331 -0.4758 0.5 -2.5 -0.5 -1 -2 -1 -2 1 -0.4653 -2.5347 2 -2.5 -0.9792 -2.0208 2.5 2.5 -3.5 3.5 3.5 4 -0.9725 -4 -0.69 0.81 0.4174 1.1077 0.1546 -3.1546 -2.6077 -1.9174 -2.3329 2.19 2.19 -3.81 3.81 3.81 4.62 -0.4344 -1.2804 -1.5106 -4.62 -3.69 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 7 10 11 12 12 14 16 17 19 20 6 8 5 7 6 10 11 8 14 15 16 17 15 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 367 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CC19E0632C6F2C81400A003246244008288202122200898A03E6C980C26E2C4F1DB84342864D011C8E807B0C0F00E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-allyl-N-benzyl-6-methoxy-quinolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-N-(phenylmethyl)-2-prop-2-enyl-4-quinolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-6-methoxy-2-prop-2-enylquinolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-6-methoxy-2-prop-2-enylquinolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-N-(phenylmethyl)-2-prop-2-enyl-quinolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-allyl-6-methoxy-4-quinolyl)-benzyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20N2O/c1-3-7-16-12-20(21-14-15-8-5-4-6-9-15)18-13-17(23-2)10-11-19(18)22-16/h3-6,8-13H,1,7,14H2,2H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AHOOVRAPXBWZQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.157563266 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C(N=C2C=C1)CC=C)NCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C(N=C2C=C1)CC=C)NCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.157563266 23 0 0 0 0 0 0 0 1 -1