5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid

C15H21NO4 — CID 45301849

IUPAC5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCc1ccc(OC(C)C(=O)NCC(C)C)c(C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-9(2)8-16-14(17)11(4)20-13-6-5-10(3)7-12(13)15(18)19/h5-7,9,11H,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyNHQGRDMPZGYUQP-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.23
Rot. Bonds6

About 5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid

5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 45301849) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID45301849
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCc1ccc(OC(C)C(=O)NCC(C)C)c(C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-9(2)8-16-14(17)11(4)20-13-6-5-10(3)7-12(13)15(18)19/h5-7,9,11H,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyNHQGRDMPZGYUQP-UHFFFAOYSA-N
XLogP2.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 45304092
4-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107014376
2-[2-(2-aminopropyl)-4-methylphenoxy]-N-(2-methylpropyl)propanamide
CID 63325804
2-(4-methylphenoxy)-N-(2-methylpropyl)propanamide
CID 53282928
(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879
2-butan-2-yloxy-5-methylbenzoic acid
CID 61379818
4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 61379609
(2S)-2-(3,5-dimethylphenoxy)-N-(2-methylpropyl)propanamide
CID 9181944
3-[1-(ethylamino)-1-oxopropan-2-yl]oxynaphthalene-2-carboxylic acid
CID 43089456
2-[(2-amino-6-methyl-3-pyridinyl)oxy]-N-(2-methylpropyl)propanamide
CID 62098476
2-[2-fluoro-4-(hydroxymethyl)phenoxy]-N-(2-methylpropyl)propanamide
CID 107690685
2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide
CID 78888648

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 45301849) is 5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid is Cc1ccc(OC(C)C(=O)NCC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is NHQGRDMPZGYUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9(2)8-16-14(17)11(4)20-13-6-5-10(3)7-12(13)15(18)19/h5-7,9,11H,8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid?
5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 45301849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).