N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane

C41H53BBr3N7O2 — CID 157139355

IUPACN-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane
SMILESBrc1cc(Br)c2ccccc2n1.CC.CCN(CC)CCNc1cc(B(O)O)c2ccccc2n1.CCN(CC)CCNc1cc(Br)c2ccccc2n1
InChIInChI=1S/C15H22BN3O2.C15H20BrN3.C9H5Br2N.C2H6/c1-3-19(4-2)10-9-17-15-11-13(16(20)21)12-7-5-6-8-14(12)18-15;1-3-19(4-2)10-9-17-15-11-13(16)12-7-5-6-8-14(12)18-15;10-7-5-9(11)12-8-4-2-1-3-6(7)8;1-2/h5-8,11,20-21H,3-4,9-10H2,1-2H3,(H,17,18);5-8,11H,3-4,9-10H2,1-2H3,(H,17,18);1-5H;1-2H3
InChIKeyAJZWYKPBAHJRCG-UHFFFAOYSA-N
MW926.45 g/mol
LogP9.21
Rot. Bonds13

About N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane

N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane (PubChem CID 157139355) has the molecular formula C41H53BBr3N7O2 and a molecular weight of 926.45 g/mol. Its IUPAC name is N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane.

Molecular Properties

Compound NameN-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane
PubChem CID157139355
Molecular FormulaC41H53BBr3N7O2
Molecular Weight926.45 g/mol
Exact Mass923.19
IUPAC NameN-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane
SMILESBrc1cc(Br)c2ccccc2n1.CC.CCN(CC)CCNc1cc(B(O)O)c2ccccc2n1.CCN(CC)CCNc1cc(Br)c2ccccc2n1
InChIInChI=1S/C15H22BN3O2.C15H20BrN3.C9H5Br2N.C2H6/c1-3-19(4-2)10-9-17-15-11-13(16(20)21)12-7-5-6-8-14(12)18-15;1-3-19(4-2)10-9-17-15-11-13(16)12-7-5-6-8-14(12)18-15;10-7-5-9(11)12-8-4-2-1-3-6(7)8;1-2/h5-8,11,20-21H,3-4,9-10H2,1-2H3,(H,17,18);5-8,11H,3-4,9-10H2,1-2H3,(H,17,18);1-5H;1-2H3
InChIKeyAJZWYKPBAHJRCG-UHFFFAOYSA-N
XLogP9.21
TPSA109.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.45
LogP ≤ 59.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane with MolForge

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Related Compounds

4-Phenyl-N-(4-(4-(quinolin-2-yl)piperazin-1-yl)butyl)piperazine-1-carboxamide
CID 73670396
N'-methyl-N-quinolin-2-yl-N'-[2-(quinolin-2-ylamino)ethyl]ethane-1,2-diamine
CID 145991369
trans-(1R,2R)-1-N,2-N-di(quinolin-2-yl)cyclohexane-1,2-diamine
CID 11257167
3-bromo-N-quinolin-2-ylquinolin-2-amine
CID 102472002
(Ethylenediimino)-diquinoline
CID 129704980
2-Amino-6-(4-bromophenyl)-4-(2-(4-methylpiperazin-1-yl)quinolin-3-yl)nicotinonitrile
CID 134813039
N'-[2-[[2,2-dimethyl-1-(quinolin-2-ylamino)propylidene]amino]ethyl]-2,2-dimethyl-N-quinolin-2-ylpropanimidamide
CID 168328433
6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-7-fluoroquinolin-2-amine
CID 133399497
N-(4-bromophenyl)-4-(4-methyl-1-piperazinyl)-2-quinazolinamine
CID 7193049
2-[4-[2-(3-Bromophenyl)ethyl]piperazin-1-yl]quinoline
CID 18799546
2-(1-Quinolin-2-ylpiperazin-2-yl)quinoline
CID 22414728
N-(4-bromophenyl)-N-quinolin-2-ylquinolin-2-amine
CID 58121646

Frequently Asked Questions

What is the IUPAC name of N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane?
The IUPAC name of N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane (CID 157139355) is N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane.
What is the SMILES notation for N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane?
The canonical SMILES for N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane is Brc1cc(Br)c2ccccc2n1.CC.CCN(CC)CCNc1cc(B(O)O)c2ccccc2n1.CCN(CC)CCNc1cc(Br)c2ccccc2n1.
What is the InChIKey of N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane?
The InChIKey is AJZWYKPBAHJRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN3O2.C15H20BrN3.C9H5Br2N.C2H6/c1-3-19(4-2)10-9-17-15-11-13(16(20)21)12-7-5-6-8-14(12)18-15;1-3-19(4-2)10-9-17-15-11-13(16)12-7-5-6-8-14(12)18-15;10-7-5-9(11)12-8-4-2-1-3-6(7)8;1-2/h5-8,11,20-21H,3-4,9-10H2,1-2H3,(H,17,18);5-8,11H,3-4,9-10H2,1-2H3,(H,17,18);1-5H;1-2H3.
What are the key properties of N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane?
N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane has a molecular weight of 926.45 g/mol, XLogP of 9.21, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane is sourced from PubChem (CID 157139355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).