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

C16H14BrClINO — CID 43788821

IUPAC8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESClc1cc(I)ccc1NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C16H14BrClINO/c17-10-3-5-12-14(2-1-7-21-16(12)8-10)20-15-6-4-11(19)9-13(15)18/h3-6,8-9,14,20H,1-2,7H2
InChIKeyIRAZTTSKYUQPRI-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.03
Rot. Bonds2

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

8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43788821) has the molecular formula C16H14BrClINO and a molecular weight of 478.56 g/mol. Its IUPAC name is 8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43788821
Molecular FormulaC16H14BrClINO
Molecular Weight478.56 g/mol
Exact Mass476.90
IUPAC Name8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESClc1cc(I)ccc1NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C16H14BrClINO/c17-10-3-5-12-14(2-1-7-21-16(12)8-10)20-15-6-4-11(19)9-13(15)18/h3-6,8-9,14,20H,1-2,7H2
InChIKeyIRAZTTSKYUQPRI-UHFFFAOYSA-N
XLogP6.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.03
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-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773279
N-(2-chloro-4-iodophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43733696
8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43762324
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-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43764933
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile
CID 43762427
8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43772106
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine
CID 79048051
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
CID 79090136
8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63360437
8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 61039503

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43788821) is 8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Clc1cc(I)ccc1NC1CCCOc2cc(Br)ccc21.
What is the InChIKey of 8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is IRAZTTSKYUQPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClINO/c17-10-3-5-12-14(2-1-7-21-16(12)8-10)20-15-6-4-11(19)9-13(15)18/h3-6,8-9,14,20H,1-2,7H2.
What are the key properties of 8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 478.56 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43788821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).