ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate

C16H17BrN2O3 — CID 134511540

IUPACethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Br)cccc2c1N(C)C1COC1
InChIInChI=1S/C16H17BrN2O3/c1-3-22-16(20)12-7-18-14-11(5-4-6-13(14)17)15(12)19(2)10-8-21-9-10/h4-7,10H,3,8-9H2,1-2H3
InChIKeyBNEUJFDEWNPZBU-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.01
Rot. Bonds4

About ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate

ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate (PubChem CID 134511540) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate
PubChem CID134511540
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Nameethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Br)cccc2c1N(C)C1COC1
InChIInChI=1S/C16H17BrN2O3/c1-3-22-16(20)12-7-18-14-11(5-4-6-13(14)17)15(12)19(2)10-8-21-9-10/h4-7,10H,3,8-9H2,1-2H3
InChIKeyBNEUJFDEWNPZBU-UHFFFAOYSA-N
XLogP3.01
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 8-bromo-4-(4-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 163201437
3-O-ethyl 8-O-methyl 4-(diethylamino)quinoline-3,8-dicarboxylate
CID 53269421
ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074
ethyl 4-[cyclopropylmethyl(methyl)amino]quinoline-3-carboxylate
CID 133277761
ethyl 8-bromo-4-[(4-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 86692233
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate
CID 138722736
ethyl 7-bromo-4-(dimethylamino)quinoline-3-carboxylate
CID 50877246
ethyl 4-chloro-8-iodoquinoline-3-carboxylate
CID 11792955
ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate
CID 123747455
ethyl 8-(2,3-dichlorophenyl)-4-(dimethylamino)-7-fluoroquinoline-3-carboxylate
CID 156882033
ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
CID 1191908

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate?
The IUPAC name of ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate (CID 134511540) is ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(Br)cccc2c1N(C)C1COC1.
What is the InChIKey of ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate?
The InChIKey is BNEUJFDEWNPZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-3-22-16(20)12-7-18-14-11(5-4-6-13(14)17)15(12)19(2)10-8-21-9-10/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate?
ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate is sourced from PubChem (CID 134511540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).