2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid

C15H21NO3 — CID 28759868

IUPAC2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid
SMILESCCC(CC)C(=O)N(C)c1cccc(CC(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-4-12(5-2)15(19)16(3)13-8-6-7-11(9-13)10-14(17)18/h6-9,12H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyUSNNENXDZZPWMJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.71
Rot. Bonds6

About 2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid

2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid (PubChem CID 28759868) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid
PubChem CID28759868
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid
SMILESCCC(CC)C(=O)N(C)c1cccc(CC(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-4-12(5-2)15(19)16(3)13-8-6-7-11(9-13)10-14(17)18/h6-9,12H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyUSNNENXDZZPWMJ-UHFFFAOYSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[methyl(methylcarbamoyl)amino]phenyl]acetic acid
CID 21387814
2-[3-(N-phenylanilino)phenyl]acetic acid
CID 170886645
2-[3-[(6-ethylpyridine-2-carbonyl)-methylamino]phenyl]acetic acid
CID 167855061
2-(aminomethyl)-N-(3-bromophenyl)-N-methylbutanamide
CID 115186940
N-[3-(2,2-dimethylpropyl)phenyl]-N,2-dimethylpropanamide
CID 59836578
2-ethyl-N-(3-hydroxyphenyl)-N-methylhexanamide
CID 107735712
2-[3-(1-aminopropyl)phenyl]acetic acid
CID 55297380
2-[3-[(1S)-1-aminopropyl]phenyl]acetic acid
CID 55297522
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
3-[3-[acetyl(methyl)amino]phenyl]propanoic acid
CID 28760016
N-(3-ethylphenyl)-N-methylbenzamide
CID 90124245
N-[4-(2-aminoethyl)phenyl]-2-ethyl-N-methylbutanamide
CID 28755474

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid (CID 28759868) is 2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid is CCC(CC)C(=O)N(C)c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid?
The InChIKey is USNNENXDZZPWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-12(5-2)15(19)16(3)13-8-6-7-11(9-13)10-14(17)18/h6-9,12H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of 2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid?
2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid has a molecular weight of 263.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-ethylbutanoyl(methyl)amino]phenyl]acetic acid is sourced from PubChem (CID 28759868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).