3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine

C17H24BrNO — CID 104771448

IUPAC3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine
SMILESBrCCC1CCCN(CC2CCOc3ccccc32)C1
InChIInChI=1S/C17H24BrNO/c18-9-7-14-4-3-10-19(12-14)13-15-8-11-20-17-6-2-1-5-16(15)17/h1-2,5-6,14-15H,3-4,7-13H2
InChIKeyTUYWFMBGMAVFGF-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.05
Rot. Bonds4

About 3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine

3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine (PubChem CID 104771448) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine
PubChem CID104771448
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine
SMILESBrCCC1CCCN(CC2CCOc3ccccc32)C1
InChIInChI=1S/C17H24BrNO/c18-9-7-14-4-3-10-19(12-14)13-15-8-11-20-17-6-2-1-5-16(15)17/h1-2,5-6,14-15H,3-4,7-13H2
InChIKeyTUYWFMBGMAVFGF-UHFFFAOYSA-N
XLogP4.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine
CID 104771438
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 114802617
[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-yl]methanamine
CID 113451461
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-yl]acetic acid
CID 104768932
methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate
CID 115880145
4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine
CID 114682381
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidin-3-amine
CID 79230283
1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methyl]-4-propylpiperazine
CID 124881489
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidine-3-carbaldehyde
CID 79230311
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidin-2-yl]ethanamine
CID 104769014
3-cyclopropyl-1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-amine
CID 104771510
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-(2-methylpropyl)piperazine
CID 104772013

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine?
The IUPAC name of 3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine (CID 104771448) is 3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine?
The canonical SMILES for 3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine is BrCCC1CCCN(CC2CCOc3ccccc32)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine?
The InChIKey is TUYWFMBGMAVFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c18-9-7-14-4-3-10-19(12-14)13-15-8-11-20-17-6-2-1-5-16(15)17/h1-2,5-6,14-15H,3-4,7-13H2.
What are the key properties of 3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine?
3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine has a molecular weight of 338.29 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine is sourced from PubChem (CID 104771448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).