2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one

C15H22N2O2 — CID 82233178

IUPAC2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(CCN)Oc2c1cccc2C(C)(C)C
InChIInChI=1S/C15H22N2O2/c1-15(2,3)10-6-5-7-11-13(10)19-12(8-9-16)14(18)17(11)4/h5-7,12H,8-9,16H2,1-4H3
InChIKeyJYKLAMBHFCZRBA-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.06
Rot. Bonds2

About 2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one

2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one (PubChem CID 82233178) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one
PubChem CID82233178
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(CCN)Oc2c1cccc2C(C)(C)C
InChIInChI=1S/C15H22N2O2/c1-15(2,3)10-6-5-7-11-13(10)19-12(8-9-16)14(18)17(11)4/h5-7,12H,8-9,16H2,1-4H3
InChIKeyJYKLAMBHFCZRBA-UHFFFAOYSA-N
XLogP2.06
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one (CID 82233178) is 2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)C(CCN)Oc2c1cccc2C(C)(C)C.
What is the InChIKey of 2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is JYKLAMBHFCZRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)10-6-5-7-11-13(10)19-12(8-9-16)14(18)17(11)4/h5-7,12H,8-9,16H2,1-4H3.
What are the key properties of 2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one?
2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82233178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).