2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid

C80H85B2Br6N11O8 — CID 161463145

IUPAC2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid
SMILESBrCc1ccc2cccc(Br)c2n1.CN(Cc1ccc2cccc(B(O)O)c2n1)C(=O)OC(C)(C)C.CN(Cc1ccc2cccc(Br)c2n1)C(=O)OC(C)(C)C.CNCc1ccc2cccc(B(O)O)c2n1.CNCc1ccc2cccc(Br)c2n1.Cc1ccc2cccc(Br)c2n1.Nc1ccccc1Br
InChIInChI=1S/C16H21BN2O4.C16H19BrN2O2.C11H13BN2O2.C11H11BrN2.C10H7Br2N.C10H8BrN.C6H6BrN/c1-16(2,3)23-15(20)19(4)10-12-9-8-11-6-5-7-13(17(21)22)14(11)18-12;1-16(2,3)21-15(20)19(4)10-12-9-8-11-6-5-7-13(17)14(11)18-12;1-13-7-9-6-5-8-3-2-4-10(12(15)16)11(8)14-9;1-13-7-9-6-5-8-3-2-4-10(12)11(8)14-9;11-6-8-5-4-7-2-1-3-9(12)10(7)13-8;1-7-5-6-8-3-2-4-9(11)10(8)12-7;7-5-3-1-2-4-6(5)8/h5-9,21-22H,10H2,1-4H3;5-9H,10H2,1-4H3;2-6,13,15-16H,7H2,1H3;2-6,13H,7H2,1H3;1-5H,6H2;2-6H,1H3;1-4H,8H2
InChIKeyWCBRMMPWNMTLCZ-UHFFFAOYSA-N
MW1829.68 g/mol
LogP17.23
Rot. Bonds11

About 2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid

2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid (PubChem CID 161463145) has the molecular formula C80H85B2Br6N11O8 and a molecular weight of 1829.68 g/mol. Its IUPAC name is 2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid.

Molecular Properties

Compound Name2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid
PubChem CID161463145
Molecular FormulaC80H85B2Br6N11O8
Molecular Weight1829.68 g/mol
Exact Mass1823.19
IUPAC Name2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid
SMILESBrCc1ccc2cccc(Br)c2n1.CN(Cc1ccc2cccc(B(O)O)c2n1)C(=O)OC(C)(C)C.CN(Cc1ccc2cccc(Br)c2n1)C(=O)OC(C)(C)C.CNCc1ccc2cccc(B(O)O)c2n1.CNCc1ccc2cccc(Br)c2n1.Cc1ccc2cccc(Br)c2n1.Nc1ccccc1Br
InChIInChI=1S/C16H21BN2O4.C16H19BrN2O2.C11H13BN2O2.C11H11BrN2.C10H7Br2N.C10H8BrN.C6H6BrN/c1-16(2,3)23-15(20)19(4)10-12-9-8-11-6-5-7-13(17(21)22)14(11)18-12;1-16(2,3)21-15(20)19(4)10-12-9-8-11-6-5-7-13(17)14(11)18-12;1-13-7-9-6-5-8-3-2-4-10(12(15)16)11(8)14-9;1-13-7-9-6-5-8-3-2-4-10(12)11(8)14-9;11-6-8-5-4-7-2-1-3-9(12)10(7)13-8;1-7-5-6-8-3-2-4-9(11)10(8)12-7;7-5-3-1-2-4-6(5)8/h5-9,21-22H,10H2,1-4H3;5-9H,10H2,1-4H3;2-6,13,15-16H,7H2,1H3;2-6,13H,7H2,1H3;1-5H,6H2;2-6H,1H3;1-4H,8H2
InChIKeyWCBRMMPWNMTLCZ-UHFFFAOYSA-N
XLogP17.23
TPSA267.42 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001829.68
LogP ≤ 517.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid with MolForge

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Related Compounds

3-bromoquinoline;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-quinolin-3-ylpiperazine-1-carboxylate
CID 157548027
4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline
CID 159608187
2-(Azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride
CID 160886264
[2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
CID 161411694
Tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate
CID 167205657

Frequently Asked Questions

What is the IUPAC name of 2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid?
The IUPAC name of 2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid (CID 161463145) is 2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid.
What is the SMILES notation for 2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid?
The canonical SMILES for 2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid is BrCc1ccc2cccc(Br)c2n1.CN(Cc1ccc2cccc(B(O)O)c2n1)C(=O)OC(C)(C)C.CN(Cc1ccc2cccc(Br)c2n1)C(=O)OC(C)(C)C.CNCc1ccc2cccc(B(O)O)c2n1.CNCc1ccc2cccc(Br)c2n1.Cc1ccc2cccc(Br)c2n1.Nc1ccccc1Br.
What is the InChIKey of 2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid?
The InChIKey is WCBRMMPWNMTLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O4.C16H19BrN2O2.C11H13BN2O2.C11H11BrN2.C10H7Br2N.C10H8BrN.C6H6BrN/c1-16(2,3)23-15(20)19(4)10-12-9-8-11-6-5-7-13(17(21)22)14(11)18-12;1-16(2,3)21-15(20)19(4)10-12-9-8-11-6-5-7-13(17)14(11)18-12;1-13-7-9-6-5-8-3-2-4-10(12(15)16)11(8)14-9;1-13-7-9-6-5-8-3-2-4-10(12)11(8)14-9;11-6-8-5-4-7-2-1-3-9(12)10(7)13-8;1-7-5-6-8-3-2-4-9(11)10(8)12-7;7-5-3-1-2-4-6(5)8/h5-9,21-22H,10H2,1-4H3;5-9H,10H2,1-4H3;2-6,13,15-16H,7H2,1H3;2-6,13H,7H2,1H3;1-5H,6H2;2-6H,1H3;1-4H,8H2.
What are the key properties of 2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid?
2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid has a molecular weight of 1829.68 g/mol, XLogP of 17.23, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid is sourced from PubChem (CID 161463145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).