butyl 2-(2-amino-4-bromophenoxy)acetate

C12H16BrNO3 — CID 65429791

IUPACbutyl 2-(2-amino-4-bromophenoxy)acetate
SMILESCCCCOC(=O)COc1ccc(Br)cc1N
InChIInChI=1S/C12H16BrNO3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyLGLQXFOFXBQWKB-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.75
Rot. Bonds6

About butyl 2-(2-amino-4-bromophenoxy)acetate

butyl 2-(2-amino-4-bromophenoxy)acetate (PubChem CID 65429791) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is butyl 2-(2-amino-4-bromophenoxy)acetate.

Molecular Properties

Compound Namebutyl 2-(2-amino-4-bromophenoxy)acetate
PubChem CID65429791
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namebutyl 2-(2-amino-4-bromophenoxy)acetate
SMILESCCCCOC(=O)COc1ccc(Br)cc1N
InChIInChI=1S/C12H16BrNO3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyLGLQXFOFXBQWKB-UHFFFAOYSA-N
XLogP2.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(2-bromo-4-methylphenoxy)acetate
CID 54940989
butyl 2-(2-bromo-4-methoxyphenoxy)acetate
CID 113443363
5-bromo-2-hexoxyaniline
CID 28994958
2-(2-amino-4-bromophenoxy)-N-ethylacetamide
CID 65430348
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
butyl 2-(2-amino-5-bromophenyl)sulfanylacetate
CID 79533584
butyl 2-(2-methoxyphenoxy)acetate
CID 54941635
5-bromo-2-(3-ethylsulfonylpropoxy)aniline
CID 65431079
3-(2-amino-4-bromophenoxy)-N-ethylpropanamide
CID 65430157
2-(2-amino-4-bromophenoxy)-N-cyclopropyl-N-ethylacetamide
CID 65431648
3-amino-4-butoxybenzamide
CID 43448596

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-amino-4-bromophenoxy)acetate?
The IUPAC name of butyl 2-(2-amino-4-bromophenoxy)acetate (CID 65429791) is butyl 2-(2-amino-4-bromophenoxy)acetate.
What is the SMILES notation for butyl 2-(2-amino-4-bromophenoxy)acetate?
The canonical SMILES for butyl 2-(2-amino-4-bromophenoxy)acetate is CCCCOC(=O)COc1ccc(Br)cc1N.
What is the InChIKey of butyl 2-(2-amino-4-bromophenoxy)acetate?
The InChIKey is LGLQXFOFXBQWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8,14H2,1H3.
What are the key properties of butyl 2-(2-amino-4-bromophenoxy)acetate?
butyl 2-(2-amino-4-bromophenoxy)acetate has a molecular weight of 302.17 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-amino-4-bromophenoxy)acetate is sourced from PubChem (CID 65429791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).