2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid

C17H21NO2 — CID 79425482

IUPAC2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
SMILESCCC(CC)(Cc1cc(C)nc2ccccc12)C(=O)O
InChIInChI=1S/C17H21NO2/c1-4-17(5-2,16(19)20)11-13-10-12(3)18-15-9-7-6-8-14(13)15/h6-10H,4-5,11H2,1-3H3,(H,19,20)
InChIKeyIYTVBOXCNYPGOU-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.98
Rot. Bonds5

About 2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid

2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid (PubChem CID 79425482) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
PubChem CID79425482
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
SMILESCCC(CC)(Cc1cc(C)nc2ccccc12)C(=O)O
InChIInChI=1S/C17H21NO2/c1-4-17(5-2,16(19)20)11-13-10-12(3)18-15-9-7-6-8-14(13)15/h6-10H,4-5,11H2,1-3H3,(H,19,20)
InChIKeyIYTVBOXCNYPGOU-UHFFFAOYSA-N
XLogP3.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[(2-methylquinolin-4-yl)methyl]pentanoic acid
CID 79425470
2-(2-methylquinolin-4-yl)acetic acid
CID 79019861
2-(aminomethyl)-3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 106488509
2-[ethyl-[(2-methylquinolin-4-yl)methyl]amino]-2-methylpropanoic acid
CID 79234102
1-(2-methylquinolin-4-yl)hexan-3-one
CID 79429367
3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 79426193
2-[carboxymethyl-[(2-methylquinolin-4-yl)methyl]amino]acetic acid
CID 79234105
3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 83136004
(2-methylquinolin-4-yl)methanethiol
CID 79885955
3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid
CID 79235361
3-methyl-1-(2-methylquinolin-4-yl)butan-2-ol
CID 63205399
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid (CID 79425482) is 2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid is CCC(CC)(Cc1cc(C)nc2ccccc12)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid?
The InChIKey is IYTVBOXCNYPGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-4-17(5-2,16(19)20)11-13-10-12(3)18-15-9-7-6-8-14(13)15/h6-10H,4-5,11H2,1-3H3,(H,19,20).
What are the key properties of 2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid?
2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid is sourced from PubChem (CID 79425482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).