2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid

C14H21NO3 — CID 79392076

IUPAC2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid
SMILESCc1cccc(OCCNC(C)C(C)C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-10-5-4-6-13(9-10)18-8-7-15-12(3)11(2)14(16)17/h4-6,9,11-12,15H,7-8H2,1-3H3,(H,16,17)
InChIKeyWASTZSOTZAXPDZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.07
Rot. Bonds7

About 2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid

2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid (PubChem CID 79392076) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid
PubChem CID79392076
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid
SMILESCc1cccc(OCCNC(C)C(C)C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-10-5-4-6-13(9-10)18-8-7-15-12(3)11(2)14(16)17/h4-6,9,11-12,15H,7-8H2,1-3H3,(H,16,17)
InChIKeyWASTZSOTZAXPDZ-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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-methyl-3-(2-phenoxyethylamino)butanoic acid
CID 79391971
N-[2-(3-methylphenoxy)ethyl]-2-(propan-2-ylamino)acetamide
CID 54940324
N-cyclopentyl-2-[2-(3-methylphenoxy)ethylamino]propanamide
CID 60654093
2-methyl-N-[2-(3-methylphenoxy)ethyl]pentan-3-amine
CID 55013093
1-cyclopropyl-N-[2-(3-methylphenoxy)ethyl]ethanamine
CID 60696154
(2R)-N-[2-(3-methylphenoxy)ethyl]-2-phenylsulfanylpropanamide
CID 30369620
2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid
CID 79624459
1-(2,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine
CID 63455557
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid
CID 82180795
2-[1-[2-(3-methylphenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116684269
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid?
The IUPAC name of 2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid (CID 79392076) is 2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid?
The canonical SMILES for 2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid is Cc1cccc(OCCNC(C)C(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid?
The InChIKey is WASTZSOTZAXPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-5-4-6-13(9-10)18-8-7-15-12(3)11(2)14(16)17/h4-6,9,11-12,15H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid?
2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid is sourced from PubChem (CID 79392076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).