2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone

C15H21BrN2O2 — CID 60697432

IUPAC2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CCOc1cccc(Br)c1)CC(=O)N1CCCC1
InChIInChI=1S/C15H21BrN2O2/c1-17(12-15(19)18-7-2-3-8-18)9-10-20-14-6-4-5-13(16)11-14/h4-6,11H,2-3,7-10,12H2,1H3
InChIKeyURARWVAMMIHTGE-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.38
Rot. Bonds6

About 2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone

2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 60697432) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID60697432
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CCOc1cccc(Br)c1)CC(=O)N1CCCC1
InChIInChI=1S/C15H21BrN2O2/c1-17(12-15(19)18-7-2-3-8-18)9-10-20-14-6-4-5-13(16)11-14/h4-6,11H,2-3,7-10,12H2,1H3
InChIKeyURARWVAMMIHTGE-UHFFFAOYSA-N
XLogP2.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-1-piperazin-1-ylethanone
CID 61018285
2-[2-(3-bromophenoxy)ethyl-methylamino]-N,N-diethylacetamide
CID 60694299
2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915397
2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 120965945
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 17459733
1-[2-(3-bromophenoxy)ethyl-methylamino]propan-2-ol
CID 55061080
1-[2-[methyl-[2-(3-methylphenoxy)ethyl]amino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 41405249
2-[2-(3-bromophenoxy)ethyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9252759

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone (CID 60697432) is 2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone is CN(CCOc1cccc(Br)c1)CC(=O)N1CCCC1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is URARWVAMMIHTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-17(12-15(19)18-7-2-3-8-18)9-10-20-14-6-4-5-13(16)11-14/h4-6,11H,2-3,7-10,12H2,1H3.
What are the key properties of 2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone?
2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 341.25 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 60697432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).