methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate

C16H20N2O2 — CID 102614811

IUPACmethyl 6-butyl-4-(methylamino)quinoline-3-carboxylate
SMILESCCCCc1ccc2ncc(C(=O)OC)c(NC)c2c1
InChIInChI=1S/C16H20N2O2/c1-4-5-6-11-7-8-14-12(9-11)15(17-2)13(10-18-14)16(19)20-3/h7-10H,4-6H2,1-3H3,(H,17,18)
InChIKeyXHTCOKNDQBWEIE-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.41
Rot. Bonds5

About methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate

methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate (PubChem CID 102614811) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-butyl-4-(methylamino)quinoline-3-carboxylate
PubChem CID102614811
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 6-butyl-4-(methylamino)quinoline-3-carboxylate
SMILESCCCCc1ccc2ncc(C(=O)OC)c(NC)c2c1
InChIInChI=1S/C16H20N2O2/c1-4-5-6-11-7-8-14-12(9-11)15(17-2)13(10-18-14)16(19)20-3/h7-10H,4-6H2,1-3H3,(H,17,18)
InChIKeyXHTCOKNDQBWEIE-UHFFFAOYSA-N
XLogP3.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-propylquinoline-4-carboxylate
CID 102941688
methyl 6-butyl-4-methylquinoline-2-carboxylate
CID 82574615
ethyl 4-amino-6-propylquinoline-3-carboxylate
CID 55044912
ethyl 10-butyl-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate
CID 13060540
ethyl 4-chloro-6-propylquinoline-3-carboxylate
CID 30058351
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
methyl 2-chloro-4-pentylbenzoate
CID 154455158
5-butyl-N-methylpyridin-2-amine
CID 139696772
methyl 6-(hydroxymethyl)quinoline-4-carboxylate
CID 170539779
methyl 2-chloro-4-octylbenzoate
CID 135308122
6-butyl-2-methylquinoline-4-carboxylic acid
CID 4572965

Frequently Asked Questions

What is the IUPAC name of methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate?
The IUPAC name of methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate (CID 102614811) is methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate?
The canonical SMILES for methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate is CCCCc1ccc2ncc(C(=O)OC)c(NC)c2c1.
What is the InChIKey of methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate?
The InChIKey is XHTCOKNDQBWEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-5-6-11-7-8-14-12(9-11)15(17-2)13(10-18-14)16(19)20-3/h7-10H,4-6H2,1-3H3,(H,17,18).
What are the key properties of methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate?
methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate is sourced from PubChem (CID 102614811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).