2-ethyl-2-(2-phenoxyethylamino)butanoic acid

C14H21NO3 — CID 78974687

IUPAC2-ethyl-2-(2-phenoxyethylamino)butanoic acid
SMILESCCC(CC)(NCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-14(4-2,13(16)17)15-10-11-18-12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3,(H,16,17)
InChIKeyYDULEYQNHBXWDQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.30
Rot. Bonds8

About 2-ethyl-2-(2-phenoxyethylamino)butanoic acid

2-ethyl-2-(2-phenoxyethylamino)butanoic acid (PubChem CID 78974687) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-ethyl-2-(2-phenoxyethylamino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-phenoxyethylamino)butanoic acid
PubChem CID78974687
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-ethyl-2-(2-phenoxyethylamino)butanoic acid
SMILESCCC(CC)(NCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-14(4-2,13(16)17)15-10-11-18-12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3,(H,16,17)
InChIKeyYDULEYQNHBXWDQ-UHFFFAOYSA-N
XLogP2.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid
CID 79810253
2-(2-phenoxyethylamino)acetic acid
CID 13236095
N-ethyl-2-(2-phenoxyethylamino)acetamide
CID 60674230
methyl 2-(2-phenoxyethylcarbamoylamino)acetate
CID 108887152
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
ethyl 3-(2-phenoxyethylamino)propanoate
CID 60647928
tert-butyl 2-(2-phenoxyethylamino)acetate
CID 60676799
4-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethoxy]benzoic acid
CID 103249066
butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid
CID 70425950
2-methyl-2-[2-(2-methylphenoxy)ethylamino]butanoic acid
CID 79789369
ethyl N-[2-(3-phenoxypropylcarbamoylamino)ethyl]carbamate
CID 108883312
2-(ethylamino)-N-(2-phenoxyethyl)acetamide
CID 60672813

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-phenoxyethylamino)butanoic acid?
The IUPAC name of 2-ethyl-2-(2-phenoxyethylamino)butanoic acid (CID 78974687) is 2-ethyl-2-(2-phenoxyethylamino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(2-phenoxyethylamino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(2-phenoxyethylamino)butanoic acid is CCC(CC)(NCCOc1ccccc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-(2-phenoxyethylamino)butanoic acid?
The InChIKey is YDULEYQNHBXWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-14(4-2,13(16)17)15-10-11-18-12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-2-(2-phenoxyethylamino)butanoic acid?
2-ethyl-2-(2-phenoxyethylamino)butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-phenoxyethylamino)butanoic acid is sourced from PubChem (CID 78974687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).