2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid

C16H19ClN2O4 — CID 151134940

IUPAC2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid
SMILESCCCCNc1nc2cc(OC)c(OC)cc2c(Cl)c1C(=O)O
InChIInChI=1S/C16H19ClN2O4/c1-4-5-6-18-15-13(16(20)21)14(17)9-7-11(22-2)12(23-3)8-10(9)19-15/h7-8H,4-6H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyMUZZUVUJTPQWSX-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.82
Rot. Bonds7

About 2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid

2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid (PubChem CID 151134940) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is 2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid
PubChem CID151134940
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid
SMILESCCCCNc1nc2cc(OC)c(OC)cc2c(Cl)c1C(=O)O
InChIInChI=1S/C16H19ClN2O4/c1-4-5-6-18-15-13(16(20)21)14(17)9-7-11(22-2)12(23-3)8-10(9)19-15/h7-8H,4-6H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyMUZZUVUJTPQWSX-UHFFFAOYSA-N
XLogP3.82
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22692586
6-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]hexanoic acid
CID 22693111
N-butyl-6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-amine
CID 162652644
2-(butylamino)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678719
N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine
CID 22692934
4,6,7-trimethoxyquinoline-2,3-dicarboxylic acid
CID 19021402
4-chloro-2-ethyl-7-methoxyquinoline-3-carboxylic acid
CID 53401269
N-butyl-3-chloro-7-methoxyquinoxalin-2-amine
CID 86055666
ethyl 4-chloro-6,7-dimethoxycinnoline-3-carboxylate
CID 67083777
7-(2-aminoethoxy)-2-N,4-N-dihexyl-6-methoxyquinazoline-2,4-diamine
CID 171853001
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-N-butyl-3-oxopropanamide
CID 19063102
2-(heptylamino)-4,5-dimethoxybenzoic acid
CID 82096479

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid?
The IUPAC name of 2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid (CID 151134940) is 2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid?
The canonical SMILES for 2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid is CCCCNc1nc2cc(OC)c(OC)cc2c(Cl)c1C(=O)O.
What is the InChIKey of 2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid?
The InChIKey is MUZZUVUJTPQWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-4-5-6-18-15-13(16(20)21)14(17)9-7-11(22-2)12(23-3)8-10(9)19-15/h7-8H,4-6H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid?
2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid has a molecular weight of 338.79 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-chloro-6,7-dimethoxyquinoline-3-carboxylic acid is sourced from PubChem (CID 151134940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).