2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one

C13H17BrN2O2 — CID 103009013

IUPAC2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1cc(N)ccc1Br)C(=O)N1CCCC1
InChIInChI=1S/C13H17BrN2O2/c1-9(13(17)16-6-2-3-7-16)18-12-8-10(15)4-5-11(12)14/h4-5,8-9H,2-3,6-7,15H2,1H3
InChIKeyWEIOTRWJMZXKRJ-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.42
Rot. Bonds3

About 2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one

2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 103009013) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID103009013
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1cc(N)ccc1Br)C(=O)N1CCCC1
InChIInChI=1S/C13H17BrN2O2/c1-9(13(17)16-6-2-3-7-16)18-12-8-10(15)4-5-11(12)14/h4-5,8-9H,2-3,6-7,15H2,1H3
InChIKeyWEIOTRWJMZXKRJ-UHFFFAOYSA-N
XLogP2.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzoic acid
CID 43379931
4-amino-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzoic acid
CID 106954912
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 55147322
2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one
CID 63052674
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
2-(4-bromo-3-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 83133278
2-(2-amino-4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 61313803
2-(4-bromo-3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 65202836
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 61312232
2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43116101
2-(4-amino-2-fluoro-5-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 114416056

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one (CID 103009013) is 2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one is CC(Oc1cc(N)ccc1Br)C(=O)N1CCCC1.
What is the InChIKey of 2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is WEIOTRWJMZXKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9(13(17)16-6-2-3-7-16)18-12-8-10(15)4-5-11(12)14/h4-5,8-9H,2-3,6-7,15H2,1H3.
What are the key properties of 2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 313.19 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 103009013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).