2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one

C14H20N2O2 — CID 116990965

IUPAC2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(CCC(C)(C)N)Oc2ccccc21
InChIInChI=1S/C14H20N2O2/c1-14(2,15)9-8-12-13(17)16(3)10-6-4-5-7-11(10)18-12/h4-7,12H,8-9,15H2,1-3H3
InChIKeyUNQWRSPDOFDNOF-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.93
Rot. Bonds3

About 2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one

2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116990965) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID116990965
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(CCC(C)(C)N)Oc2ccccc21
InChIInChI=1S/C14H20N2O2/c1-14(2,15)9-8-12-13(17)16(3)10-6-4-5-7-11(10)18-12/h4-7,12H,8-9,15H2,1-3H3
InChIKeyUNQWRSPDOFDNOF-UHFFFAOYSA-N
XLogP1.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide
CID 110404866
4-fluoro-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]benzamide
CID 110404798
4-methyl-2-(morpholin-3-ylmethyl)-1,4-benzoxazin-3-one
CID 116991020
4-methyl-2-[2-(methylamino)propan-2-yl]-1,4-benzoxazin-3-one
CID 116990998
2-(2-aminoethyl)-8-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 82233178
N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]-2-phenylacetamide
CID 110404497
2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
CID 82233839
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-phenylpropane-1-sulfonamide
CID 110404901
N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]thiophene-2-sulfonamide
CID 110404582
N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]-2,2-diphenylacetamide
CID 110404491
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-phenoxypropanamide
CID 110404823
3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170167760

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one (CID 116990965) is 2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)C(CCC(C)(C)N)Oc2ccccc21.
What is the InChIKey of 2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is UNQWRSPDOFDNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,15)9-8-12-13(17)16(3)10-6-4-5-7-11(10)18-12/h4-7,12H,8-9,15H2,1-3H3.
What are the key properties of 2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one?
2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116990965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).