2-ethylhexyl 5-amino-2-bromobenzoate

C15H22BrNO2 — CID 63446887

IUPAC2-ethylhexyl 5-amino-2-bromobenzoate
SMILESCCCCC(CC)COC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C15H22BrNO2/c1-3-5-6-11(4-2)10-19-15(18)13-9-12(17)7-8-14(13)16/h7-9,11H,3-6,10,17H2,1-2H3
InChIKeyVBYMVXPSEGQSNU-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.40
Rot. Bonds7

About 2-ethylhexyl 5-amino-2-bromobenzoate

2-ethylhexyl 5-amino-2-bromobenzoate (PubChem CID 63446887) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-ethylhexyl 5-amino-2-bromobenzoate.

Molecular Properties

Compound Name2-ethylhexyl 5-amino-2-bromobenzoate
PubChem CID63446887
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name2-ethylhexyl 5-amino-2-bromobenzoate
SMILESCCCCC(CC)COC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C15H22BrNO2/c1-3-5-6-11(4-2)10-19-15(18)13-9-12(17)7-8-14(13)16/h7-9,11H,3-6,10,17H2,1-2H3
InChIKeyVBYMVXPSEGQSNU-UHFFFAOYSA-N
XLogP4.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 5-amino-2-(dimethylamino)benzoate
CID 63447147
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
2-ethylhexyl 2-carbamoyl-4-hydroxybenzoate
CID 67824310
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-ethylhexyl 2,4-diamino-3-methylbenzoate
CID 57072816
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
2,3-dihydroxypropyl 5-amino-2-bromobenzoate
CID 82850096
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 5-amino-2-bromobenzoate?
The IUPAC name of 2-ethylhexyl 5-amino-2-bromobenzoate (CID 63446887) is 2-ethylhexyl 5-amino-2-bromobenzoate.
What is the SMILES notation for 2-ethylhexyl 5-amino-2-bromobenzoate?
The canonical SMILES for 2-ethylhexyl 5-amino-2-bromobenzoate is CCCCC(CC)COC(=O)c1cc(N)ccc1Br.
What is the InChIKey of 2-ethylhexyl 5-amino-2-bromobenzoate?
The InChIKey is VBYMVXPSEGQSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-3-5-6-11(4-2)10-19-15(18)13-9-12(17)7-8-14(13)16/h7-9,11H,3-6,10,17H2,1-2H3.
What are the key properties of 2-ethylhexyl 5-amino-2-bromobenzoate?
2-ethylhexyl 5-amino-2-bromobenzoate has a molecular weight of 328.25 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5-amino-2-bromobenzoate is sourced from PubChem (CID 63446887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).