2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid

C14H21NO3 — CID 79624459

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

About 2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid

2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid (PubChem CID 79624459) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid
PubChem CID79624459
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid
SMILESCc1cccc(OCCNCC(C)(C)C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-11-5-4-6-12(9-11)18-8-7-15-10-14(2,3)13(16)17/h4-6,9,15H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyPDOYIMXCLMHQDG-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

3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid
CID 65302126
4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile
CID 115651546
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
2,2-dimethyl-N-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]propanamide
CID 31326707
ethyl 2-[2-(3-methylphenoxy)ethylcarbamoylamino]acetate
CID 47110276
N-(2-methoxyethyl)-2-[2-(3-methylphenoxy)ethylamino]acetamide
CID 54940682
3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 63086974
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid
CID 79392076
2-methyl-2-[methyl-[3-(3-methylphenoxy)propanoyl]amino]propanoic acid
CID 62819149
3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid
CID 103243428

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid (CID 79624459) is 2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid is Cc1cccc(OCCNCC(C)(C)C(=O)O)c1.
What is the InChIKey of 2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid?
The InChIKey is PDOYIMXCLMHQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-5-4-6-12(9-11)18-8-7-15-10-14(2,3)13(16)17/h4-6,9,15H,7-8,10H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid?
2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic 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 2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid is sourced from PubChem (CID 79624459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).