2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate

C16H14BrNO3 — CID 66365571

IUPAC2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate
SMILESNc1cc(C(=O)OCC2Cc3ccccc3O2)ccc1Br
InChIInChI=1S/C16H14BrNO3/c17-13-6-5-11(8-14(13)18)16(19)20-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12H,7,9,18H2
InChIKeyZJDFLFFDWDLLAL-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.19
Rot. Bonds3

About 2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate

2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate (PubChem CID 66365571) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate
PubChem CID66365571
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate
SMILESNc1cc(C(=O)OCC2Cc3ccccc3O2)ccc1Br
InChIInChI=1S/C16H14BrNO3/c17-13-6-5-11(8-14(13)18)16(19)20-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12H,7,9,18H2
InChIKeyZJDFLFFDWDLLAL-UHFFFAOYSA-N
XLogP3.19
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.19
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

2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate
CID 66365761
(4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate
CID 79182900
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)propanoic acid
CID 104875432
5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid
CID 66364945
[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
CID 11195526
4-amino-3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzamide
CID 63356612
2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate
CID 79229035
2,3-dihydro-1-benzofuran-2-ylmethyl (2R)-2-hydroxy-2-(2-methoxyphenyl)acetate
CID 167893376
2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-5-ethylaniline
CID 66348762
4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3,5-dimethylaniline
CID 66348760
3,5-dibromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
CID 107980334
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 62233384

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate?
The IUPAC name of 2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate (CID 66365571) is 2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate?
The canonical SMILES for 2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate is Nc1cc(C(=O)OCC2Cc3ccccc3O2)ccc1Br.
What is the InChIKey of 2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate?
The InChIKey is ZJDFLFFDWDLLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-13-6-5-11(8-14(13)18)16(19)20-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12H,7,9,18H2.
What are the key properties of 2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate?
2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate has a molecular weight of 348.20 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate is sourced from PubChem (CID 66365571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).