1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C12H16N2O2 — CID 82096690

IUPAC1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CC(C)Oc2ccc(CN)cc21
InChIInChI=1S/C12H16N2O2/c1-8-7-14(9(2)15)11-5-10(6-13)3-4-12(11)16-8/h3-5,8H,6-7,13H2,1-2H3
InChIKeyUHCBSGULKPLUQW-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.28
Rot. Bonds1

About 1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 82096690) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID82096690
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CC(C)Oc2ccc(CN)cc21
InChIInChI=1S/C12H16N2O2/c1-8-7-14(9(2)15)11-5-10(6-13)3-4-12(11)16-8/h3-5,8H,6-7,13H2,1-2H3
InChIKeyUHCBSGULKPLUQW-UHFFFAOYSA-N
XLogP1.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine
CID 82096688
7-(aminomethyl)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 82339339
1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone
CID 82339338
4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 82533666
[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-methylphenyl)methanone
CID 82339335
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340594
1-[6-(3-amino-1-hydroxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
CID 82340853
1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340785
2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 82142287
2-amino-1-(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340245
(2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 117046214
5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid
CID 82533667

Frequently Asked Questions

What is the IUPAC name of 1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 82096690) is 1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1CC(C)Oc2ccc(CN)cc21.
What is the InChIKey of 1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is UHCBSGULKPLUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-7-14(9(2)15)11-5-10(6-13)3-4-12(11)16-8/h3-5,8H,6-7,13H2,1-2H3.
What are the key properties of 1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 220.27 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 82096690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).