[4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone

C12H17BrN2O2 — CID 119519300

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone
SMILESCC(N)C1CCN(C(=O)c2occc2Br)CC1
InChIInChI=1S/C12H17BrN2O2/c1-8(14)9-2-5-15(6-3-9)12(16)11-10(13)4-7-17-11/h4,7-9H,2-3,5-6,14H2,1H3
InChIKeyFBWDCURQNOAODI-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.24
Rot. Bonds2

About [4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone

[4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone (PubChem CID 119519300) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone
PubChem CID119519300
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone
SMILESCC(N)C1CCN(C(=O)c2occc2Br)CC1
InChIInChI=1S/C12H17BrN2O2/c1-8(14)9-2-5-15(6-3-9)12(16)11-10(13)4-7-17-11/h4,7-9H,2-3,5-6,14H2,1H3
InChIKeyFBWDCURQNOAODI-UHFFFAOYSA-N
XLogP2.24
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride
CID 119517982
2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 71975374
(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 96570073
(3-bromofuran-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413838
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride
CID 119519075
[4-(1-aminoethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;dihydrochloride
CID 119518888
[4-(1-aminoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride
CID 119520055
[4-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethylfuran-2-yl)methanone
CID 119517710
[4-(1-aminoethyl)piperidin-1-yl]-(5-chlorofuran-2-yl)methanone;hydrochloride
CID 119520111
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2,6-difluorophenyl)methanone;hydrochloride
CID 119517716
[4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537973
4-[4-(1-aminoethyl)piperidine-1-carbonyl]benzamide
CID 119520138

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone (CID 119519300) is [4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone is CC(N)C1CCN(C(=O)c2occc2Br)CC1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone?
The InChIKey is FBWDCURQNOAODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8(14)9-2-5-15(6-3-9)12(16)11-10(13)4-7-17-11/h4,7-9H,2-3,5-6,14H2,1H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone has a molecular weight of 301.18 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone is sourced from PubChem (CID 119519300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).