8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C15H20BrNO2 — CID 63360437

IUPAC8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2NC1CCCOC1
InChIInChI=1S/C15H20BrNO2/c16-11-5-6-13-14(4-2-8-19-15(13)9-11)17-12-3-1-7-18-10-12/h5-6,9,12,14,17H,1-4,7-8,10H2
InChIKeyQGOOCHAPKVTJDF-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.43
Rot. Bonds2

About 8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 63360437) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID63360437
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2NC1CCCOC1
InChIInChI=1S/C15H20BrNO2/c16-11-5-6-13-14(4-2-8-19-15(13)9-11)17-12-3-1-7-18-10-12/h5-6,9,12,14,17H,1-4,7-8,10H2
InChIKeyQGOOCHAPKVTJDF-UHFFFAOYSA-N
XLogP3.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 63360437) is 8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Brc1ccc2c(c1)OCCCC2NC1CCCOC1.
What is the InChIKey of 8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is QGOOCHAPKVTJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c16-11-5-6-13-14(4-2-8-19-15(13)9-11)17-12-3-1-7-18-10-12/h5-6,9,12,14,17H,1-4,7-8,10H2.
What are the key properties of 8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 326.23 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 63360437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).