2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one

C13H17ClN2O2 — CID 43116101

IUPAC2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1ccc(Cl)cc1N)C(=O)N1CCCC1
InChIInChI=1S/C13H17ClN2O2/c1-9(13(17)16-6-2-3-7-16)18-12-5-4-10(14)8-11(12)15/h4-5,8-9H,2-3,6-7,15H2,1H3
InChIKeyFIMPTKJCPPDCSM-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.31
Rot. Bonds3

About 2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one

2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 43116101) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID43116101
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1ccc(Cl)cc1N)C(=O)N1CCCC1
InChIInChI=1S/C13H17ClN2O2/c1-9(13(17)16-6-2-3-7-16)18-12-5-4-10(14)8-11(12)15/h4-5,8-9H,2-3,6-7,15H2,1H3
InChIKeyFIMPTKJCPPDCSM-UHFFFAOYSA-N
XLogP2.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.31
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

2-(2-amino-4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 61313803
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 61312232
2-[2-(aminomethyl)-4-chlorophenoxy]-1-piperidin-1-ylpropan-1-one
CID 43324773
(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 31868158
2-(3-amino-4-methoxyphenoxy)-1-piperidin-1-ylpropan-1-one
CID 103201252
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
5-amino-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzoic acid
CID 43379931
2-(4-amino-2-fluoro-5-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 114416056
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43390775
2-[2-amino-5-(dimethylamino)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 79589771
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one (CID 43116101) is 2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one is CC(Oc1ccc(Cl)cc1N)C(=O)N1CCCC1.
What is the InChIKey of 2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is FIMPTKJCPPDCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9(13(17)16-6-2-3-7-16)18-12-5-4-10(14)8-11(12)15/h4-5,8-9H,2-3,6-7,15H2,1H3.
What are the key properties of 2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 268.74 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 43116101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).