ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate

C19H18BrN2O2+ — CID 6973230

IUPACethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2ccc(Br)cc2c1NCc1ccccc1
InChIInChI=1S/C19H17BrN2O2/c1-2-24-19(23)16-12-21-17-9-8-14(20)10-15(17)18(16)22-11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3,(H,21,22)/p+1
InChIKeyUFPPAGVYFFWERY-UHFFFAOYSA-O
MW386.27 g/mol
LogP4.21
Rot. Bonds5

About ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate

ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate (PubChem CID 6973230) has the molecular formula C19H18BrN2O2+ and a molecular weight of 386.27 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate
PubChem CID6973230
Molecular FormulaC19H18BrN2O2+
Molecular Weight386.27 g/mol
Exact Mass385.05
IUPAC Nameethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2ccc(Br)cc2c1NCc1ccccc1
InChIInChI=1S/C19H17BrN2O2/c1-2-24-19(23)16-12-21-17-9-8-14(20)10-15(17)18(16)22-11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3,(H,21,22)/p+1
InChIKeyUFPPAGVYFFWERY-UHFFFAOYSA-O
XLogP4.21
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate
CID 6929397
diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate
CID 6972160
ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate
CID 6973001
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
CID 115934255
4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride
CID 44659682
ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 158248552
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate
CID 6973002
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
ethyl 4-(benzylamino)-7-chloro-8-methylquinoline-3-carboxylate;hydrochloride
CID 2789452
diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate
CID 7085234
ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate
CID 6971616

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate (CID 6973230) is ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate is CCOC(=O)c1c[nH+]c2ccc(Br)cc2c1NCc1ccccc1.
What is the InChIKey of ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate?
The InChIKey is UFPPAGVYFFWERY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17BrN2O2/c1-2-24-19(23)16-12-21-17-9-8-14(20)10-15(17)18(16)22-11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3,(H,21,22)/p+1.
What are the key properties of ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate?
ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate has a molecular weight of 386.27 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate is sourced from PubChem (CID 6973230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).