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

C14H16BrN3O — CID 64545660

IUPAC8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2NCc1ncc[nH]1
InChIInChI=1S/C14H16BrN3O/c15-10-3-4-11-12(2-1-7-19-13(11)8-10)18-9-14-16-5-6-17-14/h3-6,8,12,18H,1-2,7,9H2,(H,16,17)
InChIKeyIZCOFWWSUIOLMM-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.18
Rot. Bonds3

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

8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 64545660) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID64545660
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2NCc1ncc[nH]1
InChIInChI=1S/C14H16BrN3O/c15-10-3-4-11-12(2-1-7-19-13(11)8-10)18-9-14-16-5-6-17-14/h3-6,8,12,18H,1-2,7,9H2,(H,16,17)
InChIKeyIZCOFWWSUIOLMM-UHFFFAOYSA-N
XLogP3.18
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 64545660) is 8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Brc1ccc2c(c1)OCCCC2NCc1ncc[nH]1.
What is the InChIKey of 8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is IZCOFWWSUIOLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-10-3-4-11-12(2-1-7-19-13(11)8-10)18-9-14-16-5-6-17-14/h3-6,8,12,18H,1-2,7,9H2,(H,16,17).
What are the key properties of 8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 322.21 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 64545660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).