2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid

C46H46BCl2F2N7O2 — CID 158133817

IUPAC2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid
SMILESCCN(CC)c1ccc2nc(-c3ccc(F)nc3)ccc2c1.CCN(CC)c1ccc2nc(Cl)ccc2c1.Nc1ccc2nc(Cl)ccc2c1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3.C13H15ClN2.C9H7ClN2.C6H6BFO2/c1-3-22(4-2)15-7-9-16-13(11-15)5-8-17(21-16)14-6-10-18(19)20-12-14;1-3-16(4-2)11-6-7-12-10(9-11)5-8-13(14)15-12;10-9-4-1-6-5-7(11)2-3-8(6)12-9;8-6-3-1-5(2-4-6)7(9)10/h5-12H,3-4H2,1-2H3;5-9H,3-4H2,1-2H3;1-5H,11H2;1-4,9-10H
InChIKeyFTCGFKVZHIBBAY-UHFFFAOYSA-N
MW848.64 g/mol
LogP9.99
Rot. Bonds8

About 2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid

2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid (PubChem CID 158133817) has the molecular formula C46H46BCl2F2N7O2 and a molecular weight of 848.64 g/mol. Its IUPAC name is 2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid.

Molecular Properties

Compound Name2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid
PubChem CID158133817
Molecular FormulaC46H46BCl2F2N7O2
Molecular Weight848.64 g/mol
Exact Mass847.32
IUPAC Name2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid
SMILESCCN(CC)c1ccc2nc(-c3ccc(F)nc3)ccc2c1.CCN(CC)c1ccc2nc(Cl)ccc2c1.Nc1ccc2nc(Cl)ccc2c1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3.C13H15ClN2.C9H7ClN2.C6H6BFO2/c1-3-22(4-2)15-7-9-16-13(11-15)5-8-17(21-16)14-6-10-18(19)20-12-14;1-3-16(4-2)11-6-7-12-10(9-11)5-8-13(14)15-12;10-9-4-1-6-5-7(11)2-3-8(6)12-9;8-6-3-1-5(2-4-6)7(9)10/h5-12H,3-4H2,1-2H3;5-9H,3-4H2,1-2H3;1-5H,11H2;1-4,9-10H
InChIKeyFTCGFKVZHIBBAY-UHFFFAOYSA-N
XLogP9.99
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.64
LogP ≤ 59.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid with MolForge

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Related Compounds

N-{3-[bis({3-[(7-chloroquinolin-4-yl)amino]propyl})amino]propyl}-7-chloroquinolin-4-amine
CID 16221560
N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine
CID 162651803
7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate
CID 56589555
{3-[3-Benzyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}[(2-Chloroquinolin-3-yl)Methyl]Amine
CID 86598763
{3-[3-Benzyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}[(6-Chloropyridin-3-yl)Methyl]Amine
CID 86598764
{3-[3-Benzyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl)[(2,6-Dichloropyridin-4-yl)Methyl]Amine
CID 86598800
2-[6-Chloro-4-(quinolin-6-ylamino)-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde
CID 118412808
9-Chloro-3-(3-fluoro-2-pyridinyl)-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine
CID 129029178
9-Chloro-3-(5-fluoro-2-pyridinyl)-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine
CID 129029292
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine
CID 141161256
4-N-(3-chloro-4-fluorophenyl)-7-methyl-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine
CID 141161293
1-[4-[[6-Chloro-3-(methylaminomethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]-1,4-azaborinane-4-carbonitrile;methane
CID 145577468

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid?
The IUPAC name of 2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid (CID 158133817) is 2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid.
What is the SMILES notation for 2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid?
The canonical SMILES for 2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid is CCN(CC)c1ccc2nc(-c3ccc(F)nc3)ccc2c1.CCN(CC)c1ccc2nc(Cl)ccc2c1.Nc1ccc2nc(Cl)ccc2c1.OB(O)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid?
The InChIKey is FTCGFKVZHIBBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3.C13H15ClN2.C9H7ClN2.C6H6BFO2/c1-3-22(4-2)15-7-9-16-13(11-15)5-8-17(21-16)14-6-10-18(19)20-12-14;1-3-16(4-2)11-6-7-12-10(9-11)5-8-13(14)15-12;10-9-4-1-6-5-7(11)2-3-8(6)12-9;8-6-3-1-5(2-4-6)7(9)10/h5-12H,3-4H2,1-2H3;5-9H,3-4H2,1-2H3;1-5H,11H2;1-4,9-10H.
What are the key properties of 2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid?
2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid has a molecular weight of 848.64 g/mol, XLogP of 9.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid is sourced from PubChem (CID 158133817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).