2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid

C14H20BrNO3 — CID 62821363

IUPAC2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CCOc1ccc(Br)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C14H20BrNO3/c1-4-16(14(2,3)13(17)18)9-10-19-12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyXPBMVKLKNSSSED-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.01
Rot. Bonds7

About 2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid

2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62821363) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid
PubChem CID62821363
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CCOc1ccc(Br)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C14H20BrNO3/c1-4-16(14(2,3)13(17)18)9-10-19-12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyXPBMVKLKNSSSED-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62819651
2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid
CID 62821867
3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid
CID 62827483
2-amino-N-[2-(4-bromophenoxy)ethyl]-N,2-dimethylpropanamide
CID 61266801
2-[2-(4-bromophenoxy)ethyl-methylamino]-2-methylpropan-1-ol
CID 115637871
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
N-[2-(4-bromophenoxy)ethyl]-N-methylbutanamide
CID 60629006
2-amino-N-[2-(4-bromophenoxy)ethyl]-N,2-dimethylpentanamide
CID 60937668
3-amino-N-[2-(4-bromophenoxy)ethyl]-N-ethylpropanamide
CID 119336178
N-[2-(4-bromophenoxy)ethyl]-N-ethylaniline
CID 55026790
4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid
CID 122023110
2-(diethylamino)-2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 79053644

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid (CID 62821363) is 2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid is CCN(CCOc1ccc(Br)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is XPBMVKLKNSSSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-4-16(14(2,3)13(17)18)9-10-19-12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid?
2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 330.22 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62821363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).