4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid

C14H21NO3 — CID 115219712

IUPAC4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
SMILESCCOc1ccc(NCC(C)CC(=O)O)cc1C
InChIInChI=1S/C14H21NO3/c1-4-18-13-6-5-12(8-11(13)3)15-9-10(2)7-14(16)17/h5-6,8,10,15H,4,7,9H2,1-3H3,(H,16,17)
InChIKeyKROYIZSUXMWMAB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.92
Rot. Bonds7

About 4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid

4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid (PubChem CID 115219712) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
PubChem CID115219712
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
SMILESCCOc1ccc(NCC(C)CC(=O)O)cc1C
InChIInChI=1S/C14H21NO3/c1-4-18-13-6-5-12(8-11(13)3)15-9-10(2)7-14(16)17/h5-6,8,10,15H,4,7,9H2,1-3H3,(H,16,17)
InChIKeyKROYIZSUXMWMAB-UHFFFAOYSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
CID 115202314
4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
CID 81273308
3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid
CID 115181227
4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid
CID 115220199
1-(4-ethoxy-3-methylphenyl)-3-propan-2-ylurea
CID 47417327
methyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115232665
ethyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115257196
3-(4-ethoxy-3-methylphenyl)butanoic acid
CID 82286931
4-ethoxy-N-ethyl-3-methylaniline
CID 82490653
5-amino-5-(2-ethoxy-5-methylphenyl)-3-methylpentanoic acid
CID 62941477
4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81066148
4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
CID 115219700

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid?
The IUPAC name of 4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid (CID 115219712) is 4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid?
The canonical SMILES for 4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid is CCOc1ccc(NCC(C)CC(=O)O)cc1C.
What is the InChIKey of 4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid?
The InChIKey is KROYIZSUXMWMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-18-13-6-5-12(8-11(13)3)15-9-10(2)7-14(16)17/h5-6,8,10,15H,4,7,9H2,1-3H3,(H,16,17).
What are the key properties of 4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid?
4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 115219712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).