4528 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 7 7 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 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 6 11 9 32 33 4 5 8 19 20 21 7 10 7 22 23 9 13 14 12 15 24 25 26 27 15 28 16 29 17 30 31 18 34 18 35 36 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 3 4 5 8 19 3 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 5.5321 2.9176 4.666 5.5321 3.8 4.666 3.8 4.666 2.9061 2.9061 6.3981 2 5.5321 3.8 2 5.5321 3.8 4.666 5.203 6.1426 5.7441 4.2675 5.0646 2.9132 6.0881 6.935 6.7081 1.4643 6.069 3.2631 1.4643 2.3843 3.4581 6.069 3.2631 4.666 -1.3246 -2.8592 0.1754 -0.3246 -0.3246 -1.8246 -1.3246 1.1754 -1.8593 0.2101 -1.8246 -1.3454 1.6754 1.6754 -0.3038 2.6754 2.6754 3.1754 0.4854 -0.4323 0.258 -2.2996 -2.2996 0.83 -2.3615 -2.1346 -1.2877 -1.6575 1.3654 1.3654 0.0083 -3.1754 -3.163 2.9854 2.9854 3.7954 3 8 8 8 8 8 8 8 8 8 8 8 8 3 5 5 7 8 8 9 10 12 13 14 16 17 8 7 10 9 13 14 12 15 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 272 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B00000000000000000000000000000000000000003C6080000000000000B14000001C00100000000D08C1180432C08340000080022442400082000020020008880008648808202280D19184200860900088C8071080C00E80000040001200000000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-phenyl-3,4-dihydro-1<I>H</I>-isoquinolin-8-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XXPANQJNYNUNES-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.146998583 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H18N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.146998583 18 1 0 1 0 0 0 0 1 -1