3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid

C14H21NO3 — CID 79623366

IUPAC3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(C(C)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-10(15-9-14(2,3)13(16)17)11-5-7-12(18-4)8-6-11/h5-8,10,15H,9H2,1-4H3,(H,16,17)
InChIKeyQVSLMFGOUMITJB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.46
Rot. Bonds6

About 3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid

3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid (PubChem CID 79623366) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid
PubChem CID79623366
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(C(C)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-10(15-9-14(2,3)13(16)17)11-5-7-12(18-4)8-6-11/h5-8,10,15H,9H2,1-4H3,(H,16,17)
InChIKeyQVSLMFGOUMITJB-UHFFFAOYSA-N
XLogP2.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[1-(4-methylphenyl)ethylamino]propanoic acid
CID 79624776
methyl 2-hydroxy-3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644811
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79559232
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 81371134
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 113262472
3-[2-(4-methoxyphenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 81368174
4-methoxy-1-[1-(4-methoxyphenyl)ethylamino]-2-methylbutan-2-ol
CID 103784299
3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid
CID 120687909
2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-N-methylacetamide
CID 81371329
methyl 3-[1-(4-methoxyphenyl)ethylamino]-2-methylpropanoate
CID 66244071
(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103256077
3-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 115426893

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid (CID 79623366) is 3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid is COc1ccc(C(C)NCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid?
The InChIKey is QVSLMFGOUMITJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(15-9-14(2,3)13(16)17)11-5-7-12(18-4)8-6-11/h5-8,10,15H,9H2,1-4H3,(H,16,17).
What are the key properties of 3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid?
3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79623366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).