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

C15H21BrN2O — CID 80675136

IUPAC1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine
SMILESBrCCN1CCN(CC2Cc3ccccc3O2)CC1
InChIInChI=1S/C15H21BrN2O/c16-5-6-17-7-9-18(10-8-17)12-14-11-13-3-1-2-4-15(13)19-14/h1-4,14H,5-12H2
InChIKeyMCEKZZOOWSKRHR-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.00
Rot. Bonds4

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

1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine (PubChem CID 80675136) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine
PubChem CID80675136
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine
SMILESBrCCN1CCN(CC2Cc3ccccc3O2)CC1
InChIInChI=1S/C15H21BrN2O/c16-5-6-17-7-9-18(10-8-17)12-14-11-13-3-1-2-4-15(13)19-14/h1-4,14H,5-12H2
InChIKeyMCEKZZOOWSKRHR-UHFFFAOYSA-N
XLogP2.00
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.00
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)-1,4-diazepane
CID 80667627
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-(2,3-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
4-(2,3-dihydro-1-benzofuran-2-ylmethyl)morpholine-2,6-dione
CID 63777403
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidine-3-carboxylic acid
CID 66364000
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-pyrrolidin-2-ylpiperidine
CID 66364587
N-[[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]methyl]propan-1-amine
CID 66364759
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylazetidin-3-ol
CID 66363634

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine?
The IUPAC name of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine (CID 80675136) is 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine is BrCCN1CCN(CC2Cc3ccccc3O2)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine?
The InChIKey is MCEKZZOOWSKRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c16-5-6-17-7-9-18(10-8-17)12-14-11-13-3-1-2-4-15(13)19-14/h1-4,14H,5-12H2.
What are the key properties of 1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine?
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine has a molecular weight of 325.25 g/mol, XLogP of 2.00, 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)piperazine is sourced from PubChem (CID 80675136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).