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

C13H18N2O2 — CID 82339584

IUPAC6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2ccc(CCN)cc21
InChIInChI=1S/C13H18N2O2/c1-13(2)12(16)15(3)10-8-9(6-7-14)4-5-11(10)17-13/h4-5,8H,6-7,14H2,1-3H3
InChIKeyABXAUPBSQUZCPP-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.32
Rot. Bonds2

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

6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one (PubChem CID 82339584) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
PubChem CID82339584
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2ccc(CCN)cc21
InChIInChI=1S/C13H18N2O2/c1-13(2)12(16)15(3)10-8-9(6-7-14)4-5-11(10)17-13/h4-5,8H,6-7,14H2,1-3H3
InChIKeyABXAUPBSQUZCPP-UHFFFAOYSA-N
XLogP1.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 117470529
6-[1-(aminomethyl)cyclopropyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 117405165
2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 115031198
6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 117438709
2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 59150306
6-(1-amino-2-methylpropyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 82028744
6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 28815822
6-(5-amino-1-methylpyrazol-3-yl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 117461922
6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 28816020
6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816003
7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 59264599
6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82338323

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one (CID 82339584) is 6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one is CN1C(=O)C(C)(C)Oc2ccc(CCN)cc21.
What is the InChIKey of 6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The InChIKey is ABXAUPBSQUZCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2)12(16)15(3)10-8-9(6-7-14)4-5-11(10)17-13/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one?
6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).