(2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate

C17H15NO3 — CID 61321170

IUPAC(2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate
SMILESCc1ccccc1COC(=O)c1cc2cc(N)ccc2o1
InChIInChI=1S/C17H15NO3/c1-11-4-2-3-5-12(11)10-20-17(19)16-9-13-8-14(18)6-7-15(13)21-16/h2-9H,10,18H2,1H3
InChIKeyOISQXMKIBZXJEJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.68
Rot. Bonds3

About (2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate

(2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate (PubChem CID 61321170) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate
PubChem CID61321170
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate
SMILESCc1ccccc1COC(=O)c1cc2cc(N)ccc2o1
InChIInChI=1S/C17H15NO3/c1-11-4-2-3-5-12(11)10-20-17(19)16-9-13-8-14(18)6-7-15(13)21-16/h2-9H,10,18H2,1H3
InChIKeyOISQXMKIBZXJEJ-UHFFFAOYSA-N
XLogP3.68
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.68
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

pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate
CID 62700525
(3-chlorophenyl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 61321352
(2-methylphenyl)methyl 4-amino-2-chlorobenzoate
CID 61238994
(2-methoxy-2-oxoethyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323433
(1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 62127700
(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323455
1-(5-amino-1-benzofuran-2-yl)ethanone
CID 3783367
(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297939
(2-methylphenyl)methyl 2-amino-6-methylbenzoate
CID 61321743
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate
CID 61321172
[2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate
CID 61320981

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate?
The IUPAC name of (2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate (CID 61321170) is (2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate is Cc1ccccc1COC(=O)c1cc2cc(N)ccc2o1.
What is the InChIKey of (2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate?
The InChIKey is OISQXMKIBZXJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-4-2-3-5-12(11)10-20-17(19)16-9-13-8-14(18)6-7-15(13)21-16/h2-9H,10,18H2,1H3.
What are the key properties of (2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate?
(2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate is sourced from PubChem (CID 61321170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).