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

C15H22N2O2 — CID 61387973

IUPAC2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one
SMILESCC(C)NCCCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C15H22N2O2/c1-11(2)16-9-6-10-17-13-7-4-5-8-14(13)19-12(3)15(17)18/h4-5,7-8,11-12,16H,6,9-10H2,1-3H3
InChIKeyPNFJYUQMUVHKLY-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.19
Rot. Bonds5

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

2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one (PubChem CID 61387973) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one
PubChem CID61387973
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one
SMILESCC(C)NCCCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C15H22N2O2/c1-11(2)16-9-6-10-17-13-7-4-5-8-14(13)19-12(3)15(17)18/h4-5,7-8,11-12,16H,6,9-10H2,1-3H3
InChIKeyPNFJYUQMUVHKLY-UHFFFAOYSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387986
4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one
CID 61387974
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
2-methyl-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387963
4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
CID 43348370
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
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
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-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one (CID 61387973) is 2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one is CC(C)NCCCN1C(=O)C(C)Oc2ccccc21.
What is the InChIKey of 2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one?
The InChIKey is PNFJYUQMUVHKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(2)16-9-6-10-17-13-7-4-5-8-14(13)19-12(3)15(17)18/h4-5,7-8,11-12,16H,6,9-10H2,1-3H3.
What are the key properties of 2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one?
2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 61387973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).