3-methyl-2-quinolin-6-ylbutanoic acid

C14H15NO2 — CID 81224451

IUPAC3-methyl-2-quinolin-6-ylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc2ncccc2c1
InChIInChI=1S/C14H15NO2/c1-9(2)13(14(16)17)11-5-6-12-10(8-11)4-3-7-15-12/h3-9,13H,1-2H3,(H,16,17)
InChIKeyPCXZUZOZPXWABP-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.06
Rot. Bonds3

About 3-methyl-2-quinolin-6-ylbutanoic acid

3-methyl-2-quinolin-6-ylbutanoic acid (PubChem CID 81224451) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-methyl-2-quinolin-6-ylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-quinolin-6-ylbutanoic acid
PubChem CID81224451
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-methyl-2-quinolin-6-ylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc2ncccc2c1
InChIInChI=1S/C14H15NO2/c1-9(2)13(14(16)17)11-5-6-12-10(8-11)4-3-7-15-12/h3-9,13H,1-2H3,(H,16,17)
InChIKeyPCXZUZOZPXWABP-UHFFFAOYSA-N
XLogP3.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid
CID 63973005
4-hydroxy-2-methyl-4-quinolin-6-ylbutanoic acid
CID 63969311
6-(3-quinolin-6-ylbutan-2-yl)quinoline
CID 20658775
3-methyl-2-(quinolin-6-ylamino)butanoic acid
CID 82539325
6-propan-2-ylquinoline;sulfur dioxide
CID 162251791
methyl 3-hydroxy-2-methyl-3-quinolin-6-ylpropanoate
CID 63971839
6-(1-nitrosoethyl)quinoline
CID 54028651
ethyl (2R)-2-quinolin-6-ylpropanoate
CID 86328869
methyl 2,3-dihydroxy-3-quinolin-6-ylpropanoate
CID 171864271
1-quinolin-6-ylbutane-1,2-diol
CID 103454747
N-methylsulfonyl-2-quinolin-6-ylpropanamide
CID 167805827
2-quinolin-6-ylpropan-1-amine
CID 79002101

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-quinolin-6-ylbutanoic acid?
The IUPAC name of 3-methyl-2-quinolin-6-ylbutanoic acid (CID 81224451) is 3-methyl-2-quinolin-6-ylbutanoic acid.
What is the SMILES notation for 3-methyl-2-quinolin-6-ylbutanoic acid?
The canonical SMILES for 3-methyl-2-quinolin-6-ylbutanoic acid is CC(C)C(C(=O)O)c1ccc2ncccc2c1.
What is the InChIKey of 3-methyl-2-quinolin-6-ylbutanoic acid?
The InChIKey is PCXZUZOZPXWABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9(2)13(14(16)17)11-5-6-12-10(8-11)4-3-7-15-12/h3-9,13H,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-quinolin-6-ylbutanoic acid?
3-methyl-2-quinolin-6-ylbutanoic acid has a molecular weight of 229.28 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-quinolin-6-ylbutanoic acid is sourced from PubChem (CID 81224451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).