3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid

C14H20BrNO3 — CID 62827483

IUPAC3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid
SMILESCCN(CCOc1ccc(Br)cc1)C(C)CC(=O)O
InChIInChI=1S/C14H20BrNO3/c1-3-16(11(2)10-14(17)18)8-9-19-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyWMJYOJQMHBKTMR-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.01
Rot. Bonds8

About 3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid

3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid (PubChem CID 62827483) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid
PubChem CID62827483
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid
SMILESCCN(CCOc1ccc(Br)cc1)C(C)CC(=O)O
InChIInChI=1S/C14H20BrNO3/c1-3-16(11(2)10-14(17)18)8-9-19-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyWMJYOJQMHBKTMR-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

3-[2-(4-ethoxyphenoxy)ethyl-ethylamino]butanoic acid
CID 62826031
3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid
CID 62828347
2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid
CID 62821363
4-amino-N-[2-(4-bromophenoxy)ethyl]-N-ethylpentanamide
CID 120563461
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
2-[butan-2-yl-[2-(4-methoxyphenoxy)ethyl]amino]acetic acid
CID 60833895
4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid
CID 122023110
N-[2-(4-bromophenoxy)ethyl]-N-methylbutanamide
CID 60629006
3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid
CID 79228922
3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid
CID 82352352
3-amino-N-[2-(4-bromophenoxy)ethyl]-N-ethylpropanamide
CID 119336178
3-(4-bromo-N-methylanilino)butanoic acid
CID 82123920

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid (CID 62827483) is 3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid is CCN(CCOc1ccc(Br)cc1)C(C)CC(=O)O.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid?
The InChIKey is WMJYOJQMHBKTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-3-16(11(2)10-14(17)18)8-9-19-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid?
3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid has a molecular weight of 330.22 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid is sourced from PubChem (CID 62827483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).