8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C13H14BrN3O2 — CID 106392868

IUPAC8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2NCc1ncon1
InChIInChI=1S/C13H14BrN3O2/c14-9-3-4-10-11(2-1-5-18-12(10)6-9)15-7-13-16-8-19-17-13/h3-4,6,8,11,15H,1-2,5,7H2
InChIKeyDHDMVRXBUPFLEO-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.84
Rot. Bonds3

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

8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 106392868) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID106392868
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2NCc1ncon1
InChIInChI=1S/C13H14BrN3O2/c14-9-3-4-10-11(2-1-5-18-12(10)6-9)15-7-13-16-8-19-17-13/h3-4,6,8,11,15H,1-2,5,7H2
InChIKeyDHDMVRXBUPFLEO-UHFFFAOYSA-N
XLogP2.84
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Related Compounds

8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64545660
N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 106393066
8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43772106
8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63292506
8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79352347
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 43754744
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258
8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 61039503
8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63829914
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62635733
methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate
CID 43756909
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
CID 79090136

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 106392868) is 8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Brc1ccc2c(c1)OCCCC2NCc1ncon1.
What is the InChIKey of 8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is DHDMVRXBUPFLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-9-3-4-10-11(2-1-5-18-12(10)6-9)15-7-13-16-8-19-17-13/h3-4,6,8,11,15H,1-2,5,7H2.
What are the key properties of 8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 324.18 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 106392868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).