5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene

C132H185BrCl2N22O35 — CID 165041933

About 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene

5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene (PubChem CID 165041933) has the molecular formula C132H185BrCl2N22O35 and a molecular weight of 2790.86 g/mol. Its IUPAC name is 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene.

Molecular Properties

• Compound Name: 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene
• PubChem CID: 165041933
• Molecular Formula: C132H185BrCl2N22O35
• Molecular Weight: 2790.86 g/mol
• Exact Mass: 2787.19
• IUPAC Name: 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene
• SMILES: C.CC(CO)CC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.COc1ccc(C)cc1[N+](=O)[O-].COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COCC(C)CC(=O)OC(C)(C)C)cc1N.COc1ccc(COCC(C)CC(=O)OC(C)(C)C)cc1[N+](=O)[O-].COc1ccc(COCC(C)N)cc1N.COc1ccc(COCC(C)NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)cc1N.COc1ccc2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n1)C(=O)NC(C)COC2
• InChI: InChI=1S/C24H31ClN6O5.C24H30N6O5.C17H25NO6.C17H27NO4.C13H15ClN4O4.C11H18N2O2.C9H18O3.C8H8BrNO3.C8H9NO3.CH4/c1-14(12-35-13-15-7-8-18(34-6)17(26)9-15)28-22(32)16-11-27-31-20(10-19(25)29-21(16)31)30(5)23(33)36-24(2,3)4;1-14-12-34-13-15-7-8-18(33-6)17(9-15)27-19-10-20(29(5)23(32)35-24(2,3)4)30-21(28-19)16(11-25-30)22(31)26-14;1-12(8-16(19)24-17(2,3)4)10-23-11-13-6-7-15(22-5)14(9-13)18(20)21;1-12(8-16(19)22-17(2,3)4)10-21-11-13-6-7-15(20-5)14(18)9-13;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-8(12)6-15-7-9-3-4-11(14-2)10(13)5-9;1-7(6-10)5-8(11)12-9(2,3)4;1-13-8-3-2-6(5-9)4-7(8)10(11)12;1-6-3-4-8(12-2)7(5-6)9(10)11;/h7-11,14H,12-13,26H2,1-6H3,(H,28,32);7-11,14H,12-13H2,1-6H3,(H,26,31)(H,27,28);6-7,9,12H,8,10-11H2,1-5H3;6-7,9,12H,8,10-11,18H2,1-5H3;5-6H,1-4H3,(H,19,20);3-5,8H,6-7,12-13H2,1-2H3;7,10H,5-6H2,1-4H3;2-4H,5H2,1H3;3-5H,1-2H3;1H4
• InChIKey: OGNWKEFMZKFSJB-UHFFFAOYSA-N
• XLogP: 23.82
• TPSA: 730.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 48
• Rotatable Bonds: 40
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2790.86
LogP ≤ 5	23.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	48

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene?

The IUPAC name of 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene (CID 165041933) is 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene.

What is the SMILES notation for 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene?

The canonical SMILES for 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene is C.CC(CO)CC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.COc1ccc(C)cc1[N+](=O)[O-].COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COCC(C)CC(=O)OC(C)(C)C)cc1N.COc1ccc(COCC(C)CC(=O)OC(C)(C)C)cc1[N+](=O)[O-].COc1ccc(COCC(C)N)cc1N.COc1ccc(COCC(C)NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)cc1N.COc1ccc2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n1)C(=O)NC(C)COC2.

What is the InChIKey of 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene?

The InChIKey is OGNWKEFMZKFSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O5.C24H30N6O5.C17H25NO6.C17H27NO4.C13H15ClN4O4.C11H18N2O2.C9H18O3.C8H8BrNO3.C8H9NO3.CH4/c1-14(12-35-13-15-7-8-18(34-6)17(26)9-15)28-22(32)16-11-27-31-20(10-19(25)29-21(16)31)30(5)23(33)36-24(2,3)4;1-14-12-34-13-15-7-8-18(33-6)17(9-15)27-19-10-20(29(5)23(32)35-24(2,3)4)30-21(28-19)16(11-25-30)22(31)26-14;1-12(8-16(19)24-17(2,3)4)10-23-11-13-6-7-15(22-5)14(9-13)18(20)21;1-12(8-16(19)22-17(2,3)4)10-21-11-13-6-7-15(20-5)14(18)9-13;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-8(12)6-15-7-9-3-4-11(14-2)10(13)5-9;1-7(6-10)5-8(11)12-9(2,3)4;1-13-8-3-2-6(5-9)4-7(8)10(11)12;1-6-3-4-8(12-2)7(5-6)9(10)11;/h7-11,14H,12-13,26H2,1-6H3,(H,28,32);7-11,14H,12-13H2,1-6H3,(H,26,31)(H,27,28);6-7,9,12H,8,10-11H2,1-5H3;6-7,9,12H,8,10-11,18H2,1-5H3;5-6H,1-4H3,(H,19,20);3-5,8H,6-7,12-13H2,1-2H3;7,10H,5-6H2,1-4H3;2-4H,5H2,1H3;3-5H,1-2H3;1H4.

What are the key properties of 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene?

5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene has a molecular weight of 2790.86 g/mol, XLogP of 23.82, 40 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl)-N-methylcarbamate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;1-methoxy-4-methyl-2-nitrobenzene is sourced from PubChem (CID 165041933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).