4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine

C45H53BBr3N7O2 — CID 158313835

IUPAC4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
SMILESBrc1cc(Br)c2ccccc2n1.Brc1cc(NCCN2CCCC2)nc2ccccc12.CC1(C)OB(c2cc(NCCN3CCCC3)nc3ccccc23)OC1(C)C
InChIInChI=1S/C21H30BN3O2.C15H18BrN3.C9H5Br2N/c1-20(2)21(3,4)27-22(26-20)17-15-19(23-11-14-25-12-7-8-13-25)24-18-10-6-5-9-16(17)18;16-13-11-15(17-7-10-19-8-3-4-9-19)18-14-6-2-1-5-12(13)14;10-7-5-9(11)12-8-4-2-1-3-6(7)8/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H,23,24);1-2,5-6,11H,3-4,7-10H2,(H,17,18);1-5H
InChIKeyGNZVQNSDPZDILH-UHFFFAOYSA-N
MW974.49 g/mol
LogP10.31
Rot. Bonds9

About 4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine

4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine (PubChem CID 158313835) has the molecular formula C45H53BBr3N7O2 and a molecular weight of 974.49 g/mol. Its IUPAC name is 4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine.

Molecular Properties

Compound Name4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
PubChem CID158313835
Molecular FormulaC45H53BBr3N7O2
Molecular Weight974.49 g/mol
Exact Mass971.19
IUPAC Name4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
SMILESBrc1cc(Br)c2ccccc2n1.Brc1cc(NCCN2CCCC2)nc2ccccc12.CC1(C)OB(c2cc(NCCN3CCCC3)nc3ccccc23)OC1(C)C
InChIInChI=1S/C21H30BN3O2.C15H18BrN3.C9H5Br2N/c1-20(2)21(3,4)27-22(26-20)17-15-19(23-11-14-25-12-7-8-13-25)24-18-10-6-5-9-16(17)18;16-13-11-15(17-7-10-19-8-3-4-9-19)18-14-6-2-1-5-12(13)14;10-7-5-9(11)12-8-4-2-1-3-6(7)8/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H,23,24);1-2,5-6,11H,3-4,7-10H2,(H,17,18);1-5H
InChIKeyGNZVQNSDPZDILH-UHFFFAOYSA-N
XLogP10.31
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.49
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;methane;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
CID 158623186
4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
CID 159606029
4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
CID 159777792
N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;methane
CID 160334681
4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;methane;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
CID 160453822
dicesium;N-(4-bromoquinolin-2-yl)-N',N'-dimethylethane-1,2-diamine;2,4-dibromoquinoline;N',N'-dimethylethane-1,2-diamine;N',N'-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]ethane-1,2-diamine;hydride;methane;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160495500
2,4-Dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate
CID 160710827
4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
CID 161673527
2,4-Dibromoquinoline;methane;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate
CID 161870449

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The IUPAC name of 4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine (CID 158313835) is 4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine.
What is the SMILES notation for 4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The canonical SMILES for 4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine is Brc1cc(Br)c2ccccc2n1.Brc1cc(NCCN2CCCC2)nc2ccccc12.CC1(C)OB(c2cc(NCCN3CCCC3)nc3ccccc23)OC1(C)C.
What is the InChIKey of 4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The InChIKey is GNZVQNSDPZDILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BN3O2.C15H18BrN3.C9H5Br2N/c1-20(2)21(3,4)27-22(26-20)17-15-19(23-11-14-25-12-7-8-13-25)24-18-10-6-5-9-16(17)18;16-13-11-15(17-7-10-19-8-3-4-9-19)18-14-6-2-1-5-12(13)14;10-7-5-9(11)12-8-4-2-1-3-6(7)8/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H,23,24);1-2,5-6,11H,3-4,7-10H2,(H,17,18);1-5H.
What are the key properties of 4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine has a molecular weight of 974.49 g/mol, XLogP of 10.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine is sourced from PubChem (CID 158313835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).