2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one

C14H20N2O2 — CID 61387986

IUPAC2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCC(C)NCCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C14H20N2O2/c1-10(2)15-8-9-16-12-6-4-5-7-13(12)18-11(3)14(16)17/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyCYBYPZQYAMVLJD-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.80
Rot. Bonds4

About 2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one

2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one (PubChem CID 61387986) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one
PubChem CID61387986
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCC(C)NCCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C14H20N2O2/c1-10(2)15-8-9-16-12-6-4-5-7-13(12)18-11(3)14(16)17/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyCYBYPZQYAMVLJD-UHFFFAOYSA-N
XLogP1.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one
CID 61387973
2-methyl-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387963
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one
CID 61387974
4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one
CID 63657858
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757
4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
CID 43348370
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
(2R)-3-methyl-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944204
(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944206

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one (CID 61387986) is 2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one is CC(C)NCCN1C(=O)C(C)Oc2ccccc21.
What is the InChIKey of 2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is CYBYPZQYAMVLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)15-8-9-16-12-6-4-5-7-13(12)18-11(3)14(16)17/h4-7,10-11,15H,8-9H2,1-3H3.
What are the key properties of 2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one?
2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 61387986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).