1-ethoxypropan-2-yl 2-amino-5-bromobenzoate

C12H16BrNO3 — CID 103489075

IUPAC1-ethoxypropan-2-yl 2-amino-5-bromobenzoate
SMILESCCOCC(C)OC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C12H16BrNO3/c1-3-16-7-8(2)17-12(15)10-6-9(13)4-5-11(10)14/h4-6,8H,3,7,14H2,1-2H3
InChIKeyGUYVNTMMGDJKJY-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.61
Rot. Bonds5

About 1-ethoxypropan-2-yl 2-amino-5-bromobenzoate

1-ethoxypropan-2-yl 2-amino-5-bromobenzoate (PubChem CID 103489075) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 2-amino-5-bromobenzoate
PubChem CID103489075
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name1-ethoxypropan-2-yl 2-amino-5-bromobenzoate
SMILESCCOCC(C)OC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C12H16BrNO3/c1-3-16-7-8(2)17-12(15)10-6-9(13)4-5-11(10)14/h4-6,8H,3,7,14H2,1-2H3
InChIKeyGUYVNTMMGDJKJY-UHFFFAOYSA-N
XLogP2.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxypropan-2-yl 2-amino-4-bromobenzoate
CID 103488997
4-methylpentan-2-yl 2-amino-5-bromobenzoate
CID 63540447
1-ethoxypropan-2-yl 2,4-diaminobenzoate
CID 103489471
1-ethoxypropan-2-yl 5-amino-2-chloropyridine-4-carboxylate
CID 114090919
2-amino-5-(1-ethoxypropan-2-yloxy)benzoic acid
CID 103489388
1-ethoxypropan-2-yl 2-sulfanylbenzoate
CID 107019199
1-ethoxypropan-2-yl 3-amino-4-methoxybenzoate
CID 103489037
1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 103491243
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
CID 103491260
1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 103491127

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 2-amino-5-bromobenzoate?
The IUPAC name of 1-ethoxypropan-2-yl 2-amino-5-bromobenzoate (CID 103489075) is 1-ethoxypropan-2-yl 2-amino-5-bromobenzoate.
What is the SMILES notation for 1-ethoxypropan-2-yl 2-amino-5-bromobenzoate?
The canonical SMILES for 1-ethoxypropan-2-yl 2-amino-5-bromobenzoate is CCOCC(C)OC(=O)c1cc(Br)ccc1N.
What is the InChIKey of 1-ethoxypropan-2-yl 2-amino-5-bromobenzoate?
The InChIKey is GUYVNTMMGDJKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-3-16-7-8(2)17-12(15)10-6-9(13)4-5-11(10)14/h4-6,8H,3,7,14H2,1-2H3.
What are the key properties of 1-ethoxypropan-2-yl 2-amino-5-bromobenzoate?
1-ethoxypropan-2-yl 2-amino-5-bromobenzoate has a molecular weight of 302.17 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl 2-amino-5-bromobenzoate is sourced from PubChem (CID 103489075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).