4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine

C16H22BrNO — CID 114682381

IUPAC4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine
SMILESCC1CN(CC2CCOc3ccccc32)CCC1Br
InChIInChI=1S/C16H22BrNO/c1-12-10-18(8-6-15(12)17)11-13-7-9-19-16-5-3-2-4-14(13)16/h2-5,12-13,15H,6-11H2,1H3
InChIKeyULQNZPMOQJZPBD-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.66
Rot. Bonds2

About 4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine

4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine (PubChem CID 114682381) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine.

Molecular Properties

Compound Name4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine
PubChem CID114682381
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine
SMILESCC1CN(CC2CCOc3ccccc32)CCC1Br
InChIInChI=1S/C16H22BrNO/c1-12-10-18(8-6-15(12)17)11-13-7-9-19-16-5-3-2-4-14(13)16/h2-5,12-13,15H,6-11H2,1H3
InChIKeyULQNZPMOQJZPBD-UHFFFAOYSA-N
XLogP3.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.66
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-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methyl]-4-propylpiperazine
CID 124881489
3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine
CID 104771448
[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-yl]methanamine
CID 113451461
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-(2-methylpropyl)piperazine
CID 104772013
methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate
CID 115880145
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-yl]acetic acid
CID 104768932
3-cyclopropyl-1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-amine
CID 104771510
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrrole-3-carbaldehyde
CID 104769067
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-(4-fluorophenoxy)piperidine;hydrochloride
CID 134230439

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine?
The IUPAC name of 4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine (CID 114682381) is 4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine.
What is the SMILES notation for 4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine?
The canonical SMILES for 4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine is CC1CN(CC2CCOc3ccccc32)CCC1Br.
What is the InChIKey of 4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine?
The InChIKey is ULQNZPMOQJZPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-12-10-18(8-6-15(12)17)11-13-7-9-19-16-5-3-2-4-14(13)16/h2-5,12-13,15H,6-11H2,1H3.
What are the key properties of 4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine?
4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine has a molecular weight of 324.26 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine is sourced from PubChem (CID 114682381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).