methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate

C13H18N2O3 — CID 84633746

IUPACmethyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OCC(CCN)N2C
InChIInChI=1S/C13H18N2O3/c1-15-9(6-7-14)8-18-12-10(13(16)17-2)4-3-5-11(12)15/h3-5,9H,6-8,14H2,1-2H3
InChIKeyRJOVVDDGRIDAFU-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.02
Rot. Bonds3

About methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate

methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate (PubChem CID 84633746) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
PubChem CID84633746
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OCC(CCN)N2C
InChIInChI=1S/C13H18N2O3/c1-15-9(6-7-14)8-18-12-10(13(16)17-2)4-3-5-11(12)15/h3-5,9H,6-8,14H2,1-2H3
InChIKeyRJOVVDDGRIDAFU-UHFFFAOYSA-N
XLogP1.02
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The IUPAC name of methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate (CID 84633746) is methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate is COC(=O)c1cccc2c1OCC(CCN)N2C.
What is the InChIKey of methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The InChIKey is RJOVVDDGRIDAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15-9(6-7-14)8-18-12-10(13(16)17-2)4-3-5-11(12)15/h3-5,9H,6-8,14H2,1-2H3.
What are the key properties of methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 84633746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).