3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one

C13H19BrN2O2 — CID 113237827

IUPAC3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCNCc1occc1Br)N1CCCCC1
InChIInChI=1S/C13H19BrN2O2/c14-11-5-9-18-12(11)10-15-6-4-13(17)16-7-2-1-3-8-16/h5,9,15H,1-4,6-8,10H2
InChIKeyVRBMYJNJAGJQSC-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.53
Rot. Bonds5

About 3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one

3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one (PubChem CID 113237827) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
PubChem CID113237827
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCNCc1occc1Br)N1CCCCC1
InChIInChI=1S/C13H19BrN2O2/c14-11-5-9-18-12(11)10-15-6-4-13(17)16-7-2-1-3-8-16/h5,9,15H,1-4,6-8,10H2
InChIKeyVRBMYJNJAGJQSC-UHFFFAOYSA-N
XLogP2.53
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 113237793
3-[(3-bromofuran-2-yl)methylamino]propanamide
CID 103931804
1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one
CID 109018638
2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]furan-3-carboxylic acid
CID 103262999
3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115751534
5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317125
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 43217117
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654790
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 113411342
3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 115904834
2-methyl-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-3-carboxylic acid
CID 103263206

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one (CID 113237827) is 3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one is O=C(CCNCc1occc1Br)N1CCCCC1.
What is the InChIKey of 3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is VRBMYJNJAGJQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c14-11-5-9-18-12(11)10-15-6-4-13(17)16-7-2-1-3-8-16/h5,9,15H,1-4,6-8,10H2.
What are the key properties of 3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one?
3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 315.21 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 113237827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).