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

C17H24BrNO — CID 114544223

IUPAC8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC1(C)CCC(NC2CCCOc3cc(Br)ccc32)C1
InChIInChI=1S/C17H24BrNO/c1-17(2)8-7-13(11-17)19-15-4-3-9-20-16-10-12(18)5-6-14(15)16/h5-6,10,13,15,19H,3-4,7-9,11H2,1-2H3
InChIKeyYIBOMICMCUVHMM-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.83
Rot. Bonds2

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

8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 114544223) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID114544223
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC1(C)CCC(NC2CCCOc3cc(Br)ccc32)C1
InChIInChI=1S/C17H24BrNO/c1-17(2)8-7-13(11-17)19-15-4-3-9-20-16-10-12(18)5-6-14(15)16/h5-6,10,13,15,19H,3-4,7-9,11H2,1-2H3
InChIKeyYIBOMICMCUVHMM-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63360437
8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79352347
3-[(3,3-dimethylcyclopentyl)amino]-2,3-dihydro-1-benzofuran-6-ol
CID 114544160
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
CID 79090136
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404
8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43764933
8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43762324
8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773279
8-bromo-N-(2,4-dimethylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43755767
8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43772561
8-bromo-N-[3-(2-methoxyethoxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43770928

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 114544223) is 8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CC1(C)CCC(NC2CCCOc3cc(Br)ccc32)C1.
What is the InChIKey of 8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is YIBOMICMCUVHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-17(2)8-7-13(11-17)19-15-4-3-9-20-16-10-12(18)5-6-14(15)16/h5-6,10,13,15,19H,3-4,7-9,11H2,1-2H3.
What are the key properties of 8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 338.29 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 114544223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).