2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone

C13H18N2O3 — CID 82261643

IUPAC2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
SMILESCC1CNc2cc(C(=O)CNCCO)ccc2O1
InChIInChI=1S/C13H18N2O3/c1-9-7-15-11-6-10(2-3-13(11)18-9)12(17)8-14-4-5-16/h2-3,6,9,14-16H,4-5,7-8H2,1H3
InChIKeyQJFXFJPCMQQNJT-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.64
Rot. Bonds5

About 2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone

2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone (PubChem CID 82261643) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
PubChem CID82261643
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
SMILESCC1CNc2cc(C(=O)CNCCO)ccc2O1
InChIInChI=1S/C13H18N2O3/c1-9-7-15-11-6-10(2-3-13(11)18-9)12(17)8-14-4-5-16/h2-3,6,9,14-16H,4-5,7-8H2,1H3
InChIKeyQJFXFJPCMQQNJT-UHFFFAOYSA-N
XLogP0.64
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.64
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone?
The IUPAC name of 2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone (CID 82261643) is 2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone.
What is the SMILES notation for 2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone?
The canonical SMILES for 2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone is CC1CNc2cc(C(=O)CNCCO)ccc2O1.
What is the InChIKey of 2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone?
The InChIKey is QJFXFJPCMQQNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-7-15-11-6-10(2-3-13(11)18-9)12(17)8-14-4-5-16/h2-3,6,9,14-16H,4-5,7-8H2,1H3.
What are the key properties of 2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone?
2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone has a molecular weight of 250.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone is sourced from PubChem (CID 82261643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).