3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid

C13H18BrNO3 — CID 113437711

IUPAC3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC1CCCC(C(=O)O)C1)c1ccc(Br)o1
InChIInChI=1S/C13H18BrNO3/c1-8(11-5-6-12(14)18-11)15-10-4-2-3-9(7-10)13(16)17/h5-6,8-10,15H,2-4,7H2,1H3,(H,16,17)
InChIKeyMRNKUVOQHQGJPA-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.34
Rot. Bonds4

About 3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid

3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 113437711) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID113437711
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC1CCCC(C(=O)O)C1)c1ccc(Br)o1
InChIInChI=1S/C13H18BrNO3/c1-8(11-5-6-12(14)18-11)15-10-4-2-3-9(7-10)13(16)17/h5-6,8-10,15H,2-4,7H2,1H3,(H,16,17)
InChIKeyMRNKUVOQHQGJPA-UHFFFAOYSA-N
XLogP3.34
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid (CID 113437711) is 3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid is CC(NC1CCCC(C(=O)O)C1)c1ccc(Br)o1.
What is the InChIKey of 3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is MRNKUVOQHQGJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-8(11-5-6-12(14)18-11)15-10-4-2-3-9(7-10)13(16)17/h5-6,8-10,15H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid?
3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 316.20 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113437711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).