2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate

C16H16N2O3 — CID 66365761

IUPAC2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCC2Cc3ccccc3O2)c1
InChIInChI=1S/C16H16N2O3/c17-12-5-11(6-13(18)8-12)16(19)20-9-14-7-10-3-1-2-4-15(10)21-14/h1-6,8,14H,7,9,17-18H2
InChIKeyFJKYRISGTDDPSQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.01
Rot. Bonds3

About 2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate

2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate (PubChem CID 66365761) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate
PubChem CID66365761
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCC2Cc3ccccc3O2)c1
InChIInChI=1S/C16H16N2O3/c17-12-5-11(6-13(18)8-12)16(19)20-9-14-7-10-3-1-2-4-15(10)21-14/h1-6,8,14H,7,9,17-18H2
InChIKeyFJKYRISGTDDPSQ-UHFFFAOYSA-N
XLogP2.01
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-4-bromobenzoate
CID 66365571
4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3,5-dimethylaniline
CID 66348760
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)propanoic acid
CID 104875432
2,3-dihydro-1-benzofuran-2-ylmethyl (2R)-2-hydroxy-2-(2-methoxyphenyl)acetate
CID 167893376
[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
CID 11195526
2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-5-ethylaniline
CID 66348762
5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid
CID 66364945
[1-(2,3-dihydro-1-benzofuran-2-ylmethoxy)cyclopentyl]methanamine
CID 66348950
4-amino-3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzamide
CID 63356612
4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline
CID 81184831
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline
CID 81180890
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate?
The IUPAC name of 2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate (CID 66365761) is 2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate?
The canonical SMILES for 2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCC2Cc3ccccc3O2)c1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate?
The InChIKey is FJKYRISGTDDPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-12-5-11(6-13(18)8-12)16(19)20-9-14-7-10-3-1-2-4-15(10)21-14/h1-6,8,14H,7,9,17-18H2.
What are the key properties of 2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate?
2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate has a molecular weight of 284.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate is sourced from PubChem (CID 66365761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).