3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid

C14H21NO3 — CID 115136553

IUPAC3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
SMILESCCOc1ccc(CNCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-4-18-12-7-5-11(6-8-12)9-15-10-14(2,3)13(16)17/h5-8,15H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyHFURTWVSAGMHIC-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.29
Rot. Bonds7

About 3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid

3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid (PubChem CID 115136553) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
PubChem CID115136553
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
SMILESCCOc1ccc(CNCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-4-18-12-7-5-11(6-8-12)9-15-10-14(2,3)13(16)17/h5-8,15H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyHFURTWVSAGMHIC-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid
CID 115136546
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
2-[(4-ethoxyphenyl)methylamino]-2-methylpropanoic acid
CID 65263874
1-[(4-ethoxyphenyl)methylamino]-2-phenylpropan-2-ol
CID 111121689
2,2-dimethyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 79628858
1-(4-ethoxyphenyl)-N-[(4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 170995213
2-[[2-(4-ethoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 61261354
5-[(4-ethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897750
N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939
2-amino-3-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 115240669
2-[(4-ethoxyphenyl)methylamino]-N-ethylacetamide
CID 43398927
ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine
CID 164535785

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid (CID 115136553) is 3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid is CCOc1ccc(CNCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid?
The InChIKey is HFURTWVSAGMHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-18-12-7-5-11(6-8-12)9-15-10-14(2,3)13(16)17/h5-8,15H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid?
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115136553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).