1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane

C16H23BrN2S — CID 80666638

IUPAC1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane
SMILESBrCCN1CCCN(CC2CSc3ccccc32)CC1
InChIInChI=1S/C16H23BrN2S/c17-6-9-18-7-3-8-19(11-10-18)12-14-13-20-16-5-2-1-4-15(14)16/h1-2,4-5,14H,3,6-13H2
InChIKeyIIXXWXXSZZLWAX-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.28
Rot. Bonds4

About 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane

1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane (PubChem CID 80666638) has the molecular formula C16H23BrN2S and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane
PubChem CID80666638
Molecular FormulaC16H23BrN2S
Molecular Weight355.35 g/mol
Exact Mass354.08
IUPAC Name1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane
SMILESBrCCN1CCCN(CC2CSc3ccccc32)CC1
InChIInChI=1S/C16H23BrN2S/c17-6-9-18-7-3-8-19(11-10-18)12-14-13-20-16-5-2-1-4-15(14)16/h1-2,4-5,14H,3,6-13H2
InChIKeyIIXXWXXSZZLWAX-UHFFFAOYSA-N
XLogP3.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane (CID 80666638) is 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane is BrCCN1CCCN(CC2CSc3ccccc32)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane?
The InChIKey is IIXXWXXSZZLWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2S/c17-6-9-18-7-3-8-19(11-10-18)12-14-13-20-16-5-2-1-4-15(14)16/h1-2,4-5,14H,3,6-13H2.
What are the key properties of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane?
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane has a molecular weight of 355.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 80666638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).