4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane

C58H83Br3N8O10 — CID 160570667

IUPAC4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane
SMILESC.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Cc1ccc(Br)cc1N.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1OC=O.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1.CCO.Nc1ccc(Br)cc1N
InChIInChI=1S/C19H25BrN2O3.C18H22BrN3O2.C12H19NO4.C6H7BrN2.C2H6O.CH4/c1-19(2,3)25-18(24)22-14-7-5-12(8-14)17(22)16(23)9-11-4-6-13(20)10-15(11)21;1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16;1-12(2,3)17-11(15)13-9-5-4-8(6-9)10(13)16-7-14;7-4-1-2-5(8)6(9)3-4;1-2-3;/h4,6,10,12,14,17H,5,7-9,21H2,1-3H3;5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21);7-10H,4-6H2,1-3H3;1-3H,8-9H2;3H,2H2,1H3;1H4/t12-,14+,17-;10-,12+,15-;8-,9+,10+;;;/m000.../s1
InChIKeyRAMUZUMQLKEJSI-NFBQBRKYSA-N
MW1292.06 g/mol
LogP12.87
Rot. Bonds6

About 4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane

4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane (PubChem CID 160570667) has the molecular formula C58H83Br3N8O10 and a molecular weight of 1292.06 g/mol. Its IUPAC name is 4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane.

Molecular Properties

Compound Name4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane
PubChem CID160570667
Molecular FormulaC58H83Br3N8O10
Molecular Weight1292.06 g/mol
Exact Mass1288.38
IUPAC Name4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane
SMILESC.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Cc1ccc(Br)cc1N.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1OC=O.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1.CCO.Nc1ccc(Br)cc1N
InChIInChI=1S/C19H25BrN2O3.C18H22BrN3O2.C12H19NO4.C6H7BrN2.C2H6O.CH4/c1-19(2,3)25-18(24)22-14-7-5-12(8-14)17(22)16(23)9-11-4-6-13(20)10-15(11)21;1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16;1-12(2,3)17-11(15)13-9-5-4-8(6-9)10(13)16-7-14;7-4-1-2-5(8)6(9)3-4;1-2-3;/h4,6,10,12,14,17H,5,7-9,21H2,1-3H3;5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21);7-10H,4-6H2,1-3H3;1-3H,8-9H2;3H,2H2,1H3;1H4/t12-,14+,17-;10-,12+,15-;8-,9+,10+;;;/m000.../s1
InChIKeyRAMUZUMQLKEJSI-NFBQBRKYSA-N
XLogP12.87
TPSA258.96 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.06
LogP ≤ 512.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane?
The IUPAC name of 4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane (CID 160570667) is 4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane.
What is the SMILES notation for 4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane?
The canonical SMILES for 4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane is C.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Cc1ccc(Br)cc1N.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1OC=O.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1.CCO.Nc1ccc(Br)cc1N.
What is the InChIKey of 4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane?
The InChIKey is RAMUZUMQLKEJSI-NFBQBRKYSA-N. The full InChI is InChI=1S/C19H25BrN2O3.C18H22BrN3O2.C12H19NO4.C6H7BrN2.C2H6O.CH4/c1-19(2,3)25-18(24)22-14-7-5-12(8-14)17(22)16(23)9-11-4-6-13(20)10-15(11)21;1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16;1-12(2,3)17-11(15)13-9-5-4-8(6-9)10(13)16-7-14;7-4-1-2-5(8)6(9)3-4;1-2-3;/h4,6,10,12,14,17H,5,7-9,21H2,1-3H3;5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21);7-10H,4-6H2,1-3H3;1-3H,8-9H2;3H,2H2,1H3;1H4/t12-,14+,17-;10-,12+,15-;8-,9+,10+;;;/m000.../s1.
What are the key properties of 4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane?
4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane has a molecular weight of 1292.06 g/mol, XLogP of 12.87, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzene-1,2-diamine;tert-butyl (1R,3S,4S)-3-[2-(2-amino-4-bromophenyl)acetyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;ethanol;methane is sourced from PubChem (CID 160570667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).