acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine

C96H114Br6ClN21O12 — CID 161105659

IUPACacetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine
SMILESCC#N.CCN.CCN(Cc1nc2c[n+]([O-])c3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2cnc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCNc1c(CC(=O)CN(CC)C(=O)OC(C)(C)C)cnc2cc(Br)ccc12.CCNc1c(N)cnc2cc(Br)ccc12.CCNc1c([N+](=O)[O-])cnc2cc(Br)ccc12.O=[N+]([O-])c1cnc2cc(Br)ccc2c1Cl
InChIInChI=1S/C21H28BrN3O3.C20H25BrN4O3.C20H25BrN4O2.C11H10BrN3O2.C11H12BrN3.C9H4BrClN2O2.C2H7N.C2H3N/c1-6-23-19-14(12-24-18-11-15(22)8-9-17(18)19)10-16(26)13-25(7-2)20(27)28-21(3,4)5;1-6-23(19(26)28-20(3,4)5)12-17-22-15-11-25(27)16-10-13(21)8-9-14(16)18(15)24(17)7-2;1-6-24(19(26)27-20(3,4)5)12-17-23-16-11-22-15-10-13(21)8-9-14(15)18(16)25(17)7-2;1-2-13-11-8-4-3-7(12)5-9(8)14-6-10(11)15(16)17;1-2-14-11-8-4-3-7(12)5-10(8)15-6-9(11)13;10-5-1-2-6-7(3-5)12-4-8(9(6)11)13(14)15;2*1-2-3/h8-9,11-12H,6-7,10,13H2,1-5H3,(H,23,24);8-11H,6-7,12H2,1-5H3;8-11H,6-7,12H2,1-5H3;3-6H,2H2,1H3,(H,13,14);3-6H,2,13H2,1H3,(H,14,15);1-4H;2-3H2,1H3;1H3
InChIKeyVCZYGWBPPWPLBT-UHFFFAOYSA-N
MW2268.98 g/mol
LogP24.69
Rot. Bonds21

About acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine

acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine (PubChem CID 161105659) has the molecular formula C96H114Br6ClN21O12 and a molecular weight of 2268.98 g/mol. Its IUPAC name is acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine.

Molecular Properties

Compound Nameacetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine
PubChem CID161105659
Molecular FormulaC96H114Br6ClN21O12
Molecular Weight2268.98 g/mol
Exact Mass2261.37
IUPAC Nameacetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine
SMILESCC#N.CCN.CCN(Cc1nc2c[n+]([O-])c3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2cnc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCNc1c(CC(=O)CN(CC)C(=O)OC(C)(C)C)cnc2cc(Br)ccc12.CCNc1c(N)cnc2cc(Br)ccc12.CCNc1c([N+](=O)[O-])cnc2cc(Br)ccc12.O=[N+]([O-])c1cnc2cc(Br)ccc2c1Cl
InChIInChI=1S/C21H28BrN3O3.C20H25BrN4O3.C20H25BrN4O2.C11H10BrN3O2.C11H12BrN3.C9H4BrClN2O2.C2H7N.C2H3N/c1-6-23-19-14(12-24-18-11-15(22)8-9-17(18)19)10-16(26)13-25(7-2)20(27)28-21(3,4)5;1-6-23(19(26)28-20(3,4)5)12-17-22-15-11-25(27)16-10-13(21)8-9-14(16)18(15)24(17)7-2;1-6-24(19(26)27-20(3,4)5)12-17-23-16-11-22-15-10-13(21)8-9-14(15)18(16)25(17)7-2;1-2-13-11-8-4-3-7(12)5-9(8)14-6-10(11)15(16)17;1-2-14-11-8-4-3-7(12)5-10(8)15-6-9(11)13;10-5-1-2-6-7(3-5)12-4-8(9(6)11)13(14)15;2*1-2-3/h8-9,11-12H,6-7,10,13H2,1-5H3,(H,23,24);8-11H,6-7,12H2,1-5H3;8-11H,6-7,12H2,1-5H3;3-6H,2H2,1H3,(H,13,14);3-6H,2,13H2,1H3,(H,14,15);1-4H;2-3H2,1H3;1H3
InChIKeyVCZYGWBPPWPLBT-UHFFFAOYSA-N
XLogP24.69
TPSA430.92 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002268.98
LogP ≤ 524.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine with MolForge

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Related Compounds

CID 157263300
CID 157263300
7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-cyclobutyl-3-nitroquinolin-4-amine;7-bromo-4-N-cyclobutylquinoline-3,4-diamine;tert-butyl 6-[7-bromo-4-(cyclobutylamino)quinolin-3-yl]-5-oxohexanoate;tert-butyl N-[2-(7-bromo-1-cyclobutylimidazo[4,5-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-(7-bromo-1-cyclobutyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)ethyl]carbamate;cyclobutanamine;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 157814539
Tris(dichloromethane);methane;methyl 4-[4-amino-7-bromo-2-[2-(methylamino)ethyl]imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[4-amino-7-bromo-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-amino-7-bromoquinolin-4-yl)amino]butanoate;methyl 4-[7-bromo-5-hydroxy-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[7-bromo-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 158202305
1-[3-(6-Aminoimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;tert-butyl 3-[(5-amino-2-bromo-4-pyridinyl)methyl]piperidine-1-carboxylate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[6-(benzhydrylideneamino)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 3-(6-bromoimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 3-[(2-bromo-5-nitro-4-pyridinyl)methyl]piperidine-1-carboxylate;2,4-dibromo-5-nitropyridine;1-piperidin-3-ylimidazo[4,5-c]pyridin-6-amine
CID 158567675
acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-3-nitro-N-(2-phenylmethoxyethyl)quinolin-4-amine;7-bromo-4-N-(2-phenylmethoxyethyl)quinoline-3,4-diamine;tert-butyl N-[[4-amino-7-bromo-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-5-oxido-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[3-[7-bromo-4-(2-phenylmethoxyethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;methane;2-phenylmethoxyethanamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole
CID 158649121
Tris(dichloromethane);methyl 4-[4-amino-7-bromo-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-amino-7-bromoquinolin-4-yl)amino]butanoate;methyl 4-[7-bromo-5-hydroxy-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[7-bromo-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 158802413
8-(5-aminopentyl)-1-benzyl-2-butylimidazo[4,5-c]quinolin-4-amine;N-benzyl-6-bromo-3-nitroquinolin-4-amine;5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pentan-1-amine;6-bromo-4-chloro-3-nitroquinoline;6-bromo-3-nitro-1H-quinolin-4-one;tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate;ethane
CID 160837201

Frequently Asked Questions

What is the IUPAC name of acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine?
The IUPAC name of acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine (CID 161105659) is acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine.
What is the SMILES notation for acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine?
The canonical SMILES for acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine is CC#N.CCN.CCN(Cc1nc2c[n+]([O-])c3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2cnc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCNc1c(CC(=O)CN(CC)C(=O)OC(C)(C)C)cnc2cc(Br)ccc12.CCNc1c(N)cnc2cc(Br)ccc12.CCNc1c([N+](=O)[O-])cnc2cc(Br)ccc12.O=[N+]([O-])c1cnc2cc(Br)ccc2c1Cl.
What is the InChIKey of acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine?
The InChIKey is VCZYGWBPPWPLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O3.C20H25BrN4O3.C20H25BrN4O2.C11H10BrN3O2.C11H12BrN3.C9H4BrClN2O2.C2H7N.C2H3N/c1-6-23-19-14(12-24-18-11-15(22)8-9-17(18)19)10-16(26)13-25(7-2)20(27)28-21(3,4)5;1-6-23(19(26)28-20(3,4)5)12-17-22-15-11-25(27)16-10-13(21)8-9-14(16)18(15)24(17)7-2;1-6-24(19(26)27-20(3,4)5)12-17-23-16-11-22-15-10-13(21)8-9-14(15)18(16)25(17)7-2;1-2-13-11-8-4-3-7(12)5-9(8)14-6-10(11)15(16)17;1-2-14-11-8-4-3-7(12)5-10(8)15-6-9(11)13;10-5-1-2-6-7(3-5)12-4-8(9(6)11)13(14)15;2*1-2-3/h8-9,11-12H,6-7,10,13H2,1-5H3,(H,23,24);8-11H,6-7,12H2,1-5H3;8-11H,6-7,12H2,1-5H3;3-6H,2H2,1H3,(H,13,14);3-6H,2,13H2,1H3,(H,14,15);1-4H;2-3H2,1H3;1H3.
What are the key properties of acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine?
acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine has a molecular weight of 2268.98 g/mol, XLogP of 24.69, 21 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;7-bromo-4-chloro-3-nitroquinoline;7-bromo-N-ethyl-3-nitroquinolin-4-amine;7-bromo-4-N-ethylquinoline-3,4-diamine;tert-butyl N-[3-[7-bromo-4-(ethylamino)quinolin-3-yl]-2-oxopropyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;ethanamine is sourced from PubChem (CID 161105659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).