3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid

C14H20BrNO4 — CID 79620613

IUPAC3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cc(CCN)cc(Br)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H20BrNO4/c1-14(2,13(17)18)8-20-12-10(15)6-9(4-5-16)7-11(12)19-3/h6-7H,4-5,8,16H2,1-3H3,(H,17,18)
InChIKeyXYMONUDSOCKSLH-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.45
Rot. Bonds7

About 3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid

3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79620613) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid
PubChem CID79620613
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Name3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cc(CCN)cc(Br)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H20BrNO4/c1-14(2,13(17)18)8-20-12-10(15)6-9(4-5-16)7-11(12)19-3/h6-7H,4-5,8,16H2,1-3H3,(H,17,18)
InChIKeyXYMONUDSOCKSLH-UHFFFAOYSA-N
XLogP2.45
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79619998
2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
CID 81114019
3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624420
2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 54931058
methyl 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 79620889
2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine
CID 62310802
2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
CID 65180503
3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-cyclopropylpropanamide
CID 62628137
3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629784
methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 54931340
2-[3-bromo-5-methoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]ethanamine
CID 112643588
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid (CID 79620613) is 3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid is COc1cc(CCN)cc(Br)c1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is XYMONUDSOCKSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-14(2,13(17)18)8-20-12-10(15)6-9(4-5-16)7-11(12)19-3/h6-7H,4-5,8,16H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid?
3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 346.22 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79620613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).