2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone

C12H15BrN2O2 — CID 154897691

IUPAC2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone
SMILESNc1ccc(OCC(=O)N2CCCC2)c(Br)c1
InChIInChI=1S/C12H15BrN2O2/c13-10-7-9(14)3-4-11(10)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8,14H2
InChIKeyYJJHZPFFEVRODQ-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.03
Rot. Bonds3

About 2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone

2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone (PubChem CID 154897691) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone
PubChem CID154897691
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone
SMILESNc1ccc(OCC(=O)N2CCCC2)c(Br)c1
InChIInChI=1S/C12H15BrN2O2/c13-10-7-9(14)3-4-11(10)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8,14H2
InChIKeyYJJHZPFFEVRODQ-UHFFFAOYSA-N
XLogP2.03
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.03
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-(4-amino-2-fluorophenoxy)-1-(azepan-1-yl)ethanone
CID 43259286
5-amino-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 43379980
2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone
CID 55147902
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone
CID 19201423
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylethanone
CID 61312995
(3S)-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-3-carboxamide
CID 9406362
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde
CID 4288065
2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 82007821

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone (CID 154897691) is 2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone is Nc1ccc(OCC(=O)N2CCCC2)c(Br)c1.
What is the InChIKey of 2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone?
The InChIKey is YJJHZPFFEVRODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-10-7-9(14)3-4-11(10)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8,14H2.
What are the key properties of 2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone?
2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone has a molecular weight of 299.17 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 154897691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).