2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine

C15H24N2O3 — CID 66270707

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine
SMILESCOC(CC(CN)N1CCOc2ccccc2C1)OC
InChIInChI=1S/C15H24N2O3/c1-18-15(19-2)9-13(10-16)17-7-8-20-14-6-4-3-5-12(14)11-17/h3-6,13,15H,7-11,16H2,1-2H3
InChIKeySHWVONCORXATCS-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.22
Rot. Bonds6

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine (PubChem CID 66270707) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine
PubChem CID66270707
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine
SMILESCOC(CC(CN)N1CCOc2ccccc2C1)OC
InChIInChI=1S/C15H24N2O3/c1-18-15(19-2)9-13(10-16)17-7-8-20-14-6-4-3-5-12(14)11-17/h3-6,13,15H,7-11,16H2,1-2H3
InChIKeySHWVONCORXATCS-UHFFFAOYSA-N
XLogP1.22
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine (CID 66270707) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine is COC(CC(CN)N1CCOc2ccccc2C1)OC.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine?
The InChIKey is SHWVONCORXATCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-18-15(19-2)9-13(10-16)17-7-8-20-14-6-4-3-5-12(14)11-17/h3-6,13,15H,7-11,16H2,1-2H3.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine has a molecular weight of 280.37 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,4-dimethoxybutan-1-amine is sourced from PubChem (CID 66270707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).