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

C16H23BrN2O — CID 80667627

IUPAC1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane
SMILESBrCCN1CCCN(CC2Cc3ccccc3O2)CC1
InChIInChI=1S/C16H23BrN2O/c17-6-9-18-7-3-8-19(11-10-18)13-15-12-14-4-1-2-5-16(14)20-15/h1-2,4-5,15H,3,6-13H2
InChIKeyJQLHFHMMEAEBGY-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.39
Rot. Bonds4

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

1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane (PubChem CID 80667627) 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-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane
PubChem CID80667627
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane
SMILESBrCCN1CCCN(CC2Cc3ccccc3O2)CC1
InChIInChI=1S/C16H23BrN2O/c17-6-9-18-7-3-8-19(11-10-18)13-15-12-14-4-1-2-5-16(14)20-15/h1-2,4-5,15H,3,6-13H2
InChIKeyJQLHFHMMEAEBGY-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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

1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine
CID 80675136
1-(2-chloroethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane
CID 66364035
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperidin-4-one
CID 55052644
2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]propan-1-amine
CID 66347219
N-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperidin-4-ylidene]hydroxylamine
CID 66365727
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane
CID 80668167
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperidine-3-carbonitrile
CID 66364745
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrrolidin-3-one
CID 62233014
1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 66363591
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-pyrrolidin-2-ylpiperidine
CID 66364587
4-(2,3-dihydro-1-benzofuran-2-ylmethyl)morpholine-2,6-dione
CID 63777403
10-(2,3-dihydro-1-benzofuran-2-ylmethyl)-6,10-diazaspiro[4.6]undecane
CID 64951147

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane (CID 80667627) is 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane is BrCCN1CCCN(CC2Cc3ccccc3O2)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane?
The InChIKey is JQLHFHMMEAEBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c17-6-9-18-7-3-8-19(11-10-18)13-15-12-14-4-1-2-5-16(14)20-15/h1-2,4-5,15H,3,6-13H2.
What are the key properties of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane?
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane has a molecular weight of 339.28 g/mol, XLogP of 2.39, 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-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 80667627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).