1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one

C13H18BrNO2 — CID 80659467

IUPAC1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1CCCCC1CBr
InChIInChI=1S/C13H18BrNO2/c14-10-11-4-1-2-8-15(11)13(16)7-6-12-5-3-9-17-12/h3,5,9,11H,1-2,4,6-8,10H2
InChIKeyBDKKSMSIKOBDMW-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.99
Rot. Bonds4

About 1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one

1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one (PubChem CID 80659467) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
PubChem CID80659467
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1CCCCC1CBr
InChIInChI=1S/C13H18BrNO2/c14-10-11-4-1-2-8-15(11)13(16)7-6-12-5-3-9-17-12/h3,5,9,11H,1-2,4,6-8,10H2
InChIKeyBDKKSMSIKOBDMW-UHFFFAOYSA-N
XLogP2.99
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.99
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

1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80665660
3-(furan-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79030540
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80676066
1-[3-(furan-2-yl)propanoyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041818
(2R,3R)-1-[3-(furan-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116502
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25388512
1-[(2R)-2-ethylpiperidin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 2374328
1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 116639623
[2-(bromomethyl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 74554943
tert-butyl (2R)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-2-carboxylate
CID 80998556
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80505042
1-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 103352230

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one?
The IUPAC name of 1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one (CID 80659467) is 1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one is O=C(CCc1ccco1)N1CCCCC1CBr.
What is the InChIKey of 1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one?
The InChIKey is BDKKSMSIKOBDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c14-10-11-4-1-2-8-15(11)13(16)7-6-12-5-3-9-17-12/h3,5,9,11H,1-2,4,6-8,10H2.
What are the key properties of 1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one?
1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one has a molecular weight of 300.20 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 80659467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).