70523549 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 8 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 16 16 16 15 4 27 28 14 15 33 5 7 8 6 17 18 9 19 20 21 22 23 24 25 26 10 11 12 29 13 30 14 31 14 32 16 34 35 36 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 5.5981 3 3.866 3 3 3.866 2 4 3.866 3 4.732 3 4.732 3.866 4.732 4.732 2.788 2.3894 4.0781 4.4766 2 1.38 2 4 4.62 4 2.4631 3.5369 2.4631 5.269 2.4631 5.269 3.3291 5.352 4.732 4.112 2.655 -3.845 2.655 -2.845 -1.845 -1.345 -2.845 -2.845 -0.345 0.155 0.155 1.155 1.155 1.655 3.155 4.155 -1.2624 -1.9527 -1.9276 -1.2373 -2.225 -2.845 -3.465 -3.465 -2.845 -2.225 -4.155 -4.155 -0.155 -0.155 1.465 1.465 2.965 4.155 4.775 4.155 8 8 8 8 8 8 9 9 10 11 12 13 10 11 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 230 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 2 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 00000371E0732000000000000000000000000000000000000000300000000000000000010000001E00100000000C8881980032C082C00000880225525000820000210200088800006488082022C09191842008609400C8C8071080C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-amino-3-methyl-butyl)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-amino-3-methylbutyl)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(3-amino-3-methylbutyl)phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-amino-3-methylbutyl)phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-azanyl-3-methyl-butyl)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-amino-3-methyl-butyl)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H20N2O/c1-10(16)15-12-6-4-11(5-7-12)8-9-13(2,3)14/h4-7H,8-9,14H2,1-3H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VVJSIHAHPCDCEE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.157563266 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H20N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=C(C=C1)CCC(C)(C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=C(C=C1)CCC(C)(C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.157563266 16 0 0 0 0 0 0 0 1 -1