2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one

C11H13BrN2O2 — CID 82233839

IUPAC2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(CCN)Oc2ccc(Br)cc21
InChIInChI=1S/C11H13BrN2O2/c1-14-8-6-7(12)2-3-9(8)16-10(4-5-13)11(14)15/h2-3,6,10H,4-5,13H2,1H3
InChIKeyBKXHJORQGGGVAQ-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.52
Rot. Bonds2

About 2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one

2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one (PubChem CID 82233839) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
PubChem CID82233839
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(CCN)Oc2ccc(Br)cc21
InChIInChI=1S/C11H13BrN2O2/c1-14-8-6-7(12)2-3-9(8)16-10(4-5-13)11(14)15/h2-3,6,10H,4-5,13H2,1H3
InChIKeyBKXHJORQGGGVAQ-UHFFFAOYSA-N
XLogP1.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-6-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82231045
6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82355072
2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 82233178
6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one
CID 11507201
6-(1-aminoethyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82025543
2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116990965
2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
CID 82025526
2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82354955
2-(7-bromo-3,4-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanamine
CID 84643449
methyl 2-(2-aminoethyl)-4-ethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 145271121
2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one
CID 14423997
2-[(2-ethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229238

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one (CID 82233839) is 2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)C(CCN)Oc2ccc(Br)cc21.
What is the InChIKey of 2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is BKXHJORQGGGVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-14-8-6-7(12)2-3-9(8)16-10(4-5-13)11(14)15/h2-3,6,10H,4-5,13H2,1H3.
What are the key properties of 2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one?
2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 285.14 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82233839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).