methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate

C12H14N2O3 — CID 83949095

IUPACmethyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
SMILESCCNCc1nc2cc(C(=O)OC)ccc2o1
InChIInChI=1S/C12H14N2O3/c1-3-13-7-11-14-9-6-8(12(15)16-2)4-5-10(9)17-11/h4-6,13H,3,7H2,1-2H3
InChIKeyNZXSQORAYAWUFS-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.72
Rot. Bonds4

About methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate

methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 83949095) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
PubChem CID83949095
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
SMILESCCNCc1nc2cc(C(=O)OC)ccc2o1
InChIInChI=1S/C12H14N2O3/c1-3-13-7-11-14-9-6-8(12(15)16-2)4-5-10(9)17-11/h4-6,13H,3,7H2,1-2H3
InChIKeyNZXSQORAYAWUFS-UHFFFAOYSA-N
XLogP1.72
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate
CID 1214797
N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 81434082
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145
methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
CID 71657876
N-[(6-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 102696307
methyl 2-octyl-1,3-benzoxazole-6-carboxylate
CID 10732176
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
N-ethyl-2-(5-methoxy-1,3-benzoxazol-2-yl)ethanamine
CID 102696814
2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate (CID 83949095) is methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate is CCNCc1nc2cc(C(=O)OC)ccc2o1.
What is the InChIKey of methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is NZXSQORAYAWUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-13-7-11-14-9-6-8(12(15)16-2)4-5-10(9)17-11/h4-6,13H,3,7H2,1-2H3.
What are the key properties of methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate?
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 83949095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).