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

C16H22BrNO2 — CID 103904976

IUPAC8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESC=CCCOCCNC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C16H22BrNO2/c1-2-3-9-19-11-8-18-15-5-4-10-20-16-12-13(17)6-7-14(15)16/h2,6-7,12,15,18H,1,3-5,8-11H2
InChIKeyPEDXOEANRJGFJQ-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.85
Rot. Bonds7

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

8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 103904976) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID103904976
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESC=CCCOCCNC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C16H22BrNO2/c1-2-3-9-19-11-8-18-15-5-4-10-20-16-12-13(17)6-7-14(15)16/h2,6-7,12,15,18H,1,3-5,8-11H2
InChIKeyPEDXOEANRJGFJQ-UHFFFAOYSA-N
XLogP3.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 103904976) is 8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is C=CCCOCCNC1CCCOc2cc(Br)ccc21.
What is the InChIKey of 8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is PEDXOEANRJGFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-2-3-9-19-11-8-18-15-5-4-10-20-16-12-13(17)6-7-14(15)16/h2,6-7,12,15,18H,1,3-5,8-11H2.
What are the key properties of 8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 340.26 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 103904976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).