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

C13H18N2O2 — CID 84627787

IUPAC1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)NC(C)C(CCN)O2
InChIInChI=1S/C13H18N2O2/c1-8-12(5-6-14)17-13-4-3-10(9(2)16)7-11(13)15-8/h3-4,7-8,12,15H,5-6,14H2,1-2H3
InChIKeyPXMIGEARUHIZDO-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.80
Rot. Bonds3

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

1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone (PubChem CID 84627787) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
PubChem CID84627787
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)NC(C)C(CCN)O2
InChIInChI=1S/C13H18N2O2/c1-8-12(5-6-14)17-13-4-3-10(9(2)16)7-11(13)15-8/h3-4,7-8,12,15H,5-6,14H2,1-2H3
InChIKeyPXMIGEARUHIZDO-UHFFFAOYSA-N
XLogP1.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-methyl-2-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
CID 84633172
1-[3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
CID 84627788
2-(6-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanamine
CID 84623698
2-(3-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanamine
CID 84627917
methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84628338
methyl 2-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84634284
3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 84628313
2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanol
CID 84620897
2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-amine
CID 84619169
2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 84639220
2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 84619986
2-amino-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid
CID 142117161

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone?
The IUPAC name of 1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone (CID 84627787) is 1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone.
What is the SMILES notation for 1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone?
The canonical SMILES for 1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone is CC(=O)c1ccc2c(c1)NC(C)C(CCN)O2.
What is the InChIKey of 1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone?
The InChIKey is PXMIGEARUHIZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8-12(5-6-14)17-13-4-3-10(9(2)16)7-11(13)15-8/h3-4,7-8,12,15H,5-6,14H2,1-2H3.
What are the key properties of 1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone?
1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone has a molecular weight of 234.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone is sourced from PubChem (CID 84627787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).