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

C16H15BrClNO — CID 43762324

IUPAC8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESClc1ccc(NC2CCCOc3cc(Br)ccc32)cc1
InChIInChI=1S/C16H15BrClNO/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
InChIKeyBKDHQWZCALYQSJ-UHFFFAOYSA-N
MW352.66 g/mol
LogP5.43
Rot. Bonds2

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

8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43762324) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43762324
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESClc1ccc(NC2CCCOc3cc(Br)ccc32)cc1
InChIInChI=1S/C16H15BrClNO/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
InChIKeyBKDHQWZCALYQSJ-UHFFFAOYSA-N
XLogP5.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43762324) is 8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Clc1ccc(NC2CCCOc3cc(Br)ccc32)cc1.
What is the InChIKey of 8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is BKDHQWZCALYQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/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-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 352.66 g/mol, XLogP of 5.43, 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-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43762324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).