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

C16H23BrN2O — CID 80668167

IUPAC1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane
SMILESBrCCN1CCCN(CC2COc3ccccc32)CC1
InChIInChI=1S/C16H23BrN2O/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
InChIKeyZXZMFMUTYREVMH-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.57
Rot. Bonds4

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

1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane (PubChem CID 80668167) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane
PubChem CID80668167
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane
SMILESBrCCN1CCCN(CC2COc3ccccc32)CC1
InChIInChI=1S/C16H23BrN2O/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
InChIKeyZXZMFMUTYREVMH-UHFFFAOYSA-N
XLogP2.57
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine
CID 79226330
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane
CID 80666638
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidin-3-amine
CID 79230283
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 79226994
2-[1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidin-4-yl]ethanamine
CID 79229389
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane
CID 80667627
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidine-3-carbaldehyde
CID 79230311
1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine
CID 80678906
1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methyl]-4-propylpiperazine
CID 124881489
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N'-hydroxypiperidine-4-carboximidamide
CID 79229225
3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane
CID 79220372
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid
CID 79230205

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane (CID 80668167) is 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane is BrCCN1CCCN(CC2COc3ccccc32)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane?
The InChIKey is ZXZMFMUTYREVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/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-benzofuran-3-ylmethyl)-1,4-diazepane?
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane has a molecular weight of 339.28 g/mol, XLogP of 2.57, 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-benzofuran-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 80668167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).