[4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone

C16H20BrNO2 — CID 80678666

IUPAC[4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
SMILESO=C(C1CCOc2ccccc21)N1CCC(CBr)CC1
InChIInChI=1S/C16H20BrNO2/c17-11-12-5-8-18(9-6-12)16(19)14-7-10-20-15-4-2-1-3-13(14)15/h1-4,12,14H,5-11H2
InChIKeyMEPGQNMZFILFHK-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.19
Rot. Bonds2

About [4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone

[4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone (PubChem CID 80678666) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is [4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
PubChem CID80678666
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name[4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
SMILESO=C(C1CCOc2ccccc21)N1CCC(CBr)CC1
InChIInChI=1S/C16H20BrNO2/c17-11-12-5-8-18(9-6-12)16(19)14-7-10-20-15-4-2-1-3-13(14)15/h1-4,12,14H,5-11H2
InChIKeyMEPGQNMZFILFHK-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.19
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

3,4-dihydro-2H-chromen-4-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63710835
[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 55228016
3,4-dihydro-2H-chromen-4-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746703
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 81468969
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124556473
3,4-dihydro-2H-chromen-4-yl-(4-ethylpiperazin-1-yl)methanone
CID 110647806
[1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidin-4-yl] hypofluorite
CID 134242940
tert-butyl N-[2-[1-[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]piperidin-4-yl]ethyl]-N-methylcarbamate
CID 97254191
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80677432
[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 80678102
6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175341
2-[(2S)-4-[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]morpholin-2-yl]acetic acid
CID 125133990

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone?
The IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone (CID 80678666) is [4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone.
What is the SMILES notation for [4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone?
The canonical SMILES for [4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone is O=C(C1CCOc2ccccc21)N1CCC(CBr)CC1.
What is the InChIKey of [4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone?
The InChIKey is MEPGQNMZFILFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-11-12-5-8-18(9-6-12)16(19)14-7-10-20-15-4-2-1-3-13(14)15/h1-4,12,14H,5-11H2.
What are the key properties of [4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone?
[4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone has a molecular weight of 338.25 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone is sourced from PubChem (CID 80678666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).