3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid

C16H24BrNO3 — CID 79621031

IUPAC3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCCCNC(C)c1cc(Br)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C16H24BrNO3/c1-5-8-18-11(2)13-9-12(17)6-7-14(13)21-10-16(3,4)15(19)20/h6-7,9,11,18H,5,8,10H2,1-4H3,(H,19,20)
InChIKeyVRGIQPUVEQWKGY-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.00
Rot. Bonds8

About 3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid

3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79621031) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID79621031
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCCCNC(C)c1cc(Br)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C16H24BrNO3/c1-5-8-18-11(2)13-9-12(17)6-7-14(13)21-10-16(3,4)15(19)20/h6-7,9,11,18H,5,8,10H2,1-4H3,(H,19,20)
InChIKeyVRGIQPUVEQWKGY-UHFFFAOYSA-N
XLogP4.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79628918
3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114491939
2-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-N-ethylacetamide
CID 62393036
N-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348
N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine
CID 63500522
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine
CID 64553534
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
CID 113302849
1-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 65211126
N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine
CID 82976250
2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 62393116
2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-propylpropanamide
CID 62392946

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid (CID 79621031) is 3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid is CCCNC(C)c1cc(Br)ccc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is VRGIQPUVEQWKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-5-8-18-11(2)13-9-12(17)6-7-14(13)21-10-16(3,4)15(19)20/h6-7,9,11,18H,5,8,10H2,1-4H3,(H,19,20).
What are the key properties of 3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 358.28 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79621031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).