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

C14H20N2O3 — CID 83853439

IUPAC9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC1COc2c(OCCCN)cccc2C(=O)N1C
InChIInChI=1S/C14H20N2O3/c1-10-9-19-13-11(14(17)16(10)2)5-3-6-12(13)18-8-4-7-15/h3,5-6,10H,4,7-9,15H2,1-2H3
InChIKeyUENWONJBWVRNOW-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.27
Rot. Bonds4

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

9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 83853439) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID83853439
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC1COc2c(OCCCN)cccc2C(=O)N1C
InChIInChI=1S/C14H20N2O3/c1-10-9-19-13-11(14(17)16(10)2)5-3-6-12(13)18-8-4-7-15/h3,5-6,10H,4,7-9,15H2,1-2H3
InChIKeyUENWONJBWVRNOW-UHFFFAOYSA-N
XLogP1.27
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one (CID 83853439) is 9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one is CC1COc2c(OCCCN)cccc2C(=O)N1C.
What is the InChIKey of 9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is UENWONJBWVRNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-9-19-13-11(14(17)16(10)2)5-3-6-12(13)18-8-4-7-15/h3,5-6,10H,4,7-9,15H2,1-2H3.
What are the key properties of 9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one?
9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 264.32 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminopropoxy)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 83853439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).