1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one

C15H22N2O2 — CID 82339400

IUPAC1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCOc2cc(CN)ccc21
InChIInChI=1S/C15H22N2O2/c1-3-12(4-2)15(18)17-7-8-19-14-9-11(10-16)5-6-13(14)17/h5-6,9,12H,3-4,7-8,10,16H2,1-2H3
InChIKeyZZEXONUGEXICDB-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.31
Rot. Bonds4

About 1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one

1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one (PubChem CID 82339400) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one
PubChem CID82339400
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCOc2cc(CN)ccc21
InChIInChI=1S/C15H22N2O2/c1-3-12(4-2)15(18)17-7-8-19-14-9-11(10-16)5-6-13(14)17/h5-6,9,12H,3-4,7-8,10,16H2,1-2H3
InChIKeyZZEXONUGEXICDB-UHFFFAOYSA-N
XLogP2.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one (CID 82339400) is 1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCOc2cc(CN)ccc21.
What is the InChIKey of 1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one?
The InChIKey is ZZEXONUGEXICDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-12(4-2)15(18)17-7-8-19-14-9-11(10-16)5-6-13(14)17/h5-6,9,12H,3-4,7-8,10,16H2,1-2H3.
What are the key properties of 1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one?
1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one has a molecular weight of 262.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 82339400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).