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

C16H15BrINO — CID 43773279

IUPAC8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2Nc1ccc(I)cc1
InChIInChI=1S/C16H15BrINO/c17-11-3-8-14-15(2-1-9-20-16(14)10-11)19-13-6-4-12(18)5-7-13/h3-8,10,15,19H,1-2,9H2
InChIKeyPUXMLOSJIOJMAY-UHFFFAOYSA-N
MW444.11 g/mol
LogP5.38
Rot. Bonds2

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

8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43773279) has the molecular formula C16H15BrINO and a molecular weight of 444.11 g/mol. Its IUPAC name is 8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43773279
Molecular FormulaC16H15BrINO
Molecular Weight444.11 g/mol
Exact Mass442.94
IUPAC Name8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2Nc1ccc(I)cc1
InChIInChI=1S/C16H15BrINO/c17-11-3-8-14-15(2-1-9-20-16(14)10-11)19-13-6-4-12(18)5-7-13/h3-8,10,15,19H,1-2,9H2
InChIKeyPUXMLOSJIOJMAY-UHFFFAOYSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.11
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43762324
8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43788821
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
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine
CID 79048051
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile
CID 43762427
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
CID 79090136
8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43764933
8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63360437
8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
CID 82247533
N-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43194572
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43773279) is 8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Brc1ccc2c(c1)OCCCC2Nc1ccc(I)cc1.
What is the InChIKey of 8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is PUXMLOSJIOJMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrINO/c17-11-3-8-14-15(2-1-9-20-16(14)10-11)19-13-6-4-12(18)5-7-13/h3-8,10,15,19H,1-2,9H2.
What are the key properties of 8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 444.11 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43773279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).