2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate

C16H14ClNO3 — CID 115547763

IUPAC2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCC1COc2ccccc21
InChIInChI=1S/C16H14ClNO3/c17-13-6-3-5-12(15(13)18)16(19)21-9-10-8-20-14-7-2-1-4-11(10)14/h1-7,10H,8-9,18H2
InChIKeyGLHDLNOBLCOMPE-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.26
Rot. Bonds3

About 2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate

2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate (PubChem CID 115547763) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate
PubChem CID115547763
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCC1COc2ccccc21
InChIInChI=1S/C16H14ClNO3/c17-13-6-3-5-12(15(13)18)16(19)21-9-10-8-20-14-7-2-1-4-11(10)14/h1-7,10H,8-9,18H2
InChIKeyGLHDLNOBLCOMPE-UHFFFAOYSA-N
XLogP3.26
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.26
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-3-ylmethyl 4-aminobenzoate
CID 79229255
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531312
2-chloro-6-(2,3-dihydro-1-benzofuran-3-ylmethoxy)benzoic acid
CID 114320330
cyclohexylmethyl 2-amino-3-chlorobenzoate
CID 113333488
2-chloro-5-(2,3-dihydro-1-benzofuran-3-ylmethoxy)benzoic acid
CID 106500778
O-(2,3-dihydro-1-benzofuran-3-ylmethyl)hydroxylamine
CID 79426928
prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184
(2-chlorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279797
2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 79229818
3-chloro-1-N-(2,3-dihydro-1-benzofuran-3-yl)benzene-1,2-diamine
CID 104834591
2-(2-chlorophenyl)-3-(2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 79434083
2-(2,3-dihydro-1-benzofuran-3-yl)ethyl acetate
CID 15732877

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate?
The IUPAC name of 2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate (CID 115547763) is 2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate?
The canonical SMILES for 2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate is Nc1c(Cl)cccc1C(=O)OCC1COc2ccccc21.
What is the InChIKey of 2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate?
The InChIKey is GLHDLNOBLCOMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-13-6-3-5-12(15(13)18)16(19)21-9-10-8-20-14-7-2-1-4-11(10)14/h1-7,10H,8-9,18H2.
What are the key properties of 2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate?
2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate has a molecular weight of 303.75 g/mol, XLogP of 3.26, 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-3-ylmethyl 2-amino-3-chlorobenzoate is sourced from PubChem (CID 115547763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).