9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one

C13H18N2O3 — CID 83853361

IUPAC9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC1COc2c(OCCN)cccc2C(=O)N1C
InChIInChI=1S/C13H18N2O3/c1-9-8-18-12-10(13(16)15(9)2)4-3-5-11(12)17-7-6-14/h3-5,9H,6-8,14H2,1-2H3
InChIKeyAEHKYIGMXFHHHQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.88
Rot. Bonds3

About 9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one

9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 83853361) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID83853361
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC1COc2c(OCCN)cccc2C(=O)N1C
InChIInChI=1S/C13H18N2O3/c1-9-8-18-12-10(13(16)15(9)2)4-3-5-11(12)17-7-6-14/h3-5,9H,6-8,14H2,1-2H3
InChIKeyAEHKYIGMXFHHHQ-UHFFFAOYSA-N
XLogP0.88
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one (CID 83853361) is 9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one is CC1COc2c(OCCN)cccc2C(=O)N1C.
What is the InChIKey of 9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is AEHKYIGMXFHHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-8-18-12-10(13(16)15(9)2)4-3-5-11(12)17-7-6-14/h3-5,9H,6-8,14H2,1-2H3.
What are the key properties of 9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one?
9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 250.30 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 83853361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).