6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol

C12H18N2O3 — CID 141202677

IUPAC6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol
SMILESCCN1CC(O)(CO)COc2cccc(N)c21
InChIInChI=1S/C12H18N2O3/c1-2-14-6-12(16,7-15)8-17-10-5-3-4-9(13)11(10)14/h3-5,15-16H,2,6-8,13H2,1H3
InChIKeyLJOJGUSDZIQDFH-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.21
Rot. Bonds2

About 6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol

6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol (PubChem CID 141202677) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol.

Molecular Properties

Compound Name6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol
PubChem CID141202677
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol
SMILESCCN1CC(O)(CO)COc2cccc(N)c21
InChIInChI=1S/C12H18N2O3/c1-2-14-6-12(16,7-15)8-17-10-5-3-4-9(13)11(10)14/h3-5,15-16H,2,6-8,13H2,1H3
InChIKeyLJOJGUSDZIQDFH-UHFFFAOYSA-N
XLogP0.21
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol?
The IUPAC name of 6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol (CID 141202677) is 6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol.
What is the SMILES notation for 6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol?
The canonical SMILES for 6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol is CCN1CC(O)(CO)COc2cccc(N)c21.
What is the InChIKey of 6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol?
The InChIKey is LJOJGUSDZIQDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-14-6-12(16,7-15)8-17-10-5-3-4-9(13)11(10)14/h3-5,15-16H,2,6-8,13H2,1H3.
What are the key properties of 6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol?
6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol has a molecular weight of 238.29 g/mol, XLogP of 0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol is sourced from PubChem (CID 141202677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).