1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one

C16H24N2O3 — CID 82261755

IUPAC1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one
SMILESCC(NCCCO)C(=O)c1ccc2c(c1)NCC(C)(C)O2
InChIInChI=1S/C16H24N2O3/c1-11(17-7-4-8-19)15(20)12-5-6-14-13(9-12)18-10-16(2,3)21-14/h5-6,9,11,17-19H,4,7-8,10H2,1-3H3
InChIKeyOTRXZAFWOUIBJA-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.81
Rot. Bonds6

About 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one

1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one (PubChem CID 82261755) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one
PubChem CID82261755
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one
SMILESCC(NCCCO)C(=O)c1ccc2c(c1)NCC(C)(C)O2
InChIInChI=1S/C16H24N2O3/c1-11(17-7-4-8-19)15(20)12-5-6-14-13(9-12)18-10-16(2,3)21-14/h5-6,9,11,17-19H,4,7-8,10H2,1-3H3
InChIKeyOTRXZAFWOUIBJA-UHFFFAOYSA-N
XLogP1.81
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopentylamino)-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82261767
2-(dimethylamino)-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82261019
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(N-methylanilino)propan-1-one
CID 82261022
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(hexylamino)ethanone
CID 82261734
2-[2-(dimethylamino)ethylamino]-1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one
CID 82261920
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82260997
2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 82100587
2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol
CID 82261854
2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82261747
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615
N-(2-hydroxyethyl)-2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-7-carboxamide
CID 94980333
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
CID 82261274

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one?
The IUPAC name of 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one (CID 82261755) is 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one.
What is the SMILES notation for 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one?
The canonical SMILES for 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one is CC(NCCCO)C(=O)c1ccc2c(c1)NCC(C)(C)O2.
What is the InChIKey of 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one?
The InChIKey is OTRXZAFWOUIBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(17-7-4-8-19)15(20)12-5-6-14-13(9-12)18-10-16(2,3)21-14/h5-6,9,11,17-19H,4,7-8,10H2,1-3H3.
What are the key properties of 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one?
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one has a molecular weight of 292.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one is sourced from PubChem (CID 82261755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).