4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol

C121H147Br2Cl6F3N18O21S3 — CID 158553858

About 4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol

4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol (PubChem CID 158553858) has the molecular formula C121H147Br2Cl6F3N18O21S3 and a molecular weight of 2715.33 g/mol. Its IUPAC name is 4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol.

Molecular Properties

• Compound Name: 4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol
• PubChem CID: 158553858
• Molecular Formula: C121H147Br2Cl6F3N18O21S3
• Molecular Weight: 2715.33 g/mol
• Exact Mass: 2708.66
• IUPAC Name: 4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol
• SMILES: BrCCCBr.CC(C)(C)OC(=O)c1ccc(N)cc1.CC1(C)CNCCCOc2ccc(cc2)CNc2cc(OCC(F)(F)F)nc(n2)Cc2ccc(cc2)C(=O)NC1.CCO.CCOc1cc(Cl)nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)n1.CCOc1cc(Cl)nc(S(C)(=O)=O)n1.CCOc1cc(Cl)nc(SC)n1.CCOc1cc(NCc2ccc(O)cc2)nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)n1.CSc1nc(Cl)cc(Cl)n1.NCc1ccc(O)cc1.O=C(OO)c1cccc(Cl)c1
• InChI: InChI=1S/C29H34F3N5O3.C25H29N3O4.C18H21ClN2O3.C11H15NO2.C7H9ClN2O3S.C7H9ClN2OS.C7H5ClO3.C7H9NO.C5H4Cl2N2S.C3H6Br2.C2H6O/c1-28(2)17-33-12-3-13-39-23-10-6-21(7-11-23)16-34-24-15-26(40-19-29(30,31)32)37-25(36-24)14-20-4-8-22(9-5-20)27(38)35-18-28;1-5-31-23-15-21(26-16-18-8-12-20(29)13-9-18)27-22(28-23)14-17-6-10-19(11-7-17)24(30)32-25(2,3)4;1-5-23-16-11-14(19)20-15(21-16)10-12-6-8-13(9-7-12)17(22)24-18(2,3)4;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;1-3-13-6-4-5(8)9-7(10-6)14(2,11)12;1-3-11-6-4-5(8)9-7(10-6)12-2;8-6-3-1-2-5(4-6)7(9)11-10;8-5-6-1-3-7(9)4-2-6;1-10-5-8-3(6)2-4(7)9-5;4-2-1-3-5;1-2-3/h4-11,15,33H,3,12-14,16-19H2,1-2H3,(H,35,38)(H,34,36,37);6-13,15,29H,5,14,16H2,1-4H3,(H,26,27,28);6-9,11H,5,10H2,1-4H3;4-7H,12H2,1-3H3;4H,3H2,1-2H3;4H,3H2,1-2H3;1-4,10H;1-4,9H,5,8H2;2H,1H3;1-3H2;3H,2H2,1H3
• InChIKey: HQAUFBJUJAAZSV-UHFFFAOYSA-N
• XLogP: 26.46
• TPSA: 547.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 27
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2715.33
LogP ≤ 5	26.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol?

The IUPAC name of 4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol (CID 158553858) is 4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol.

What is the SMILES notation for 4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol?

The canonical SMILES for 4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol is BrCCCBr.CC(C)(C)OC(=O)c1ccc(N)cc1.CC1(C)CNCCCOc2ccc(cc2)CNc2cc(OCC(F)(F)F)nc(n2)Cc2ccc(cc2)C(=O)NC1.CCO.CCOc1cc(Cl)nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)n1.CCOc1cc(Cl)nc(S(C)(=O)=O)n1.CCOc1cc(Cl)nc(SC)n1.CCOc1cc(NCc2ccc(O)cc2)nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)n1.CSc1nc(Cl)cc(Cl)n1.NCc1ccc(O)cc1.O=C(OO)c1cccc(Cl)c1.

What is the InChIKey of 4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol?

The InChIKey is HQAUFBJUJAAZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O3.C25H29N3O4.C18H21ClN2O3.C11H15NO2.C7H9ClN2O3S.C7H9ClN2OS.C7H5ClO3.C7H9NO.C5H4Cl2N2S.C3H6Br2.C2H6O/c1-28(2)17-33-12-3-13-39-23-10-6-21(7-11-23)16-34-24-15-26(40-19-29(30,31)32)37-25(36-24)14-20-4-8-22(9-5-20)27(38)35-18-28;1-5-31-23-15-21(26-16-18-8-12-20(29)13-9-18)27-22(28-23)14-17-6-10-19(11-7-17)24(30)32-25(2,3)4;1-5-23-16-11-14(19)20-15(21-16)10-12-6-8-13(9-7-12)17(22)24-18(2,3)4;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;1-3-13-6-4-5(8)9-7(10-6)14(2,11)12;1-3-11-6-4-5(8)9-7(10-6)12-2;8-6-3-1-2-5(4-6)7(9)11-10;8-5-6-1-3-7(9)4-2-6;1-10-5-8-3(6)2-4(7)9-5;4-2-1-3-5;1-2-3/h4-11,15,33H,3,12-14,16-19H2,1-2H3,(H,35,38)(H,34,36,37);6-13,15,29H,5,14,16H2,1-4H3,(H,26,27,28);6-9,11H,5,10H2,1-4H3;4-7H,12H2,1-3H3;4H,3H2,1-2H3;4H,3H2,1-2H3;1-4,10H;1-4,9H,5,8H2;2H,1H3;1-3H2;3H,2H2,1H3.

What are the key properties of 4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol?

4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol has a molecular weight of 2715.33 g/mol, XLogP of 26.46, 27 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol is sourced from PubChem (CID 158553858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).