1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone

C13H17BrN2O2 — CID 124611230

IUPAC1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
SMILESNC[C@@H]1CCN(C(=O)COc2ccc(Br)cc2)C1
InChIInChI=1S/C13H17BrN2O2/c14-11-1-3-12(4-2-11)18-9-13(17)16-6-5-10(7-15)8-16/h1-4,10H,5-9,15H2/t10-/m0/s1
InChIKeyXWOMHABJLFQTCE-JTQLQIEISA-N
MW313.19 g/mol
LogP1.64
Rot. Bonds4

About 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone

1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone (PubChem CID 124611230) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
PubChem CID124611230
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
SMILESNC[C@@H]1CCN(C(=O)COc2ccc(Br)cc2)C1
InChIInChI=1S/C13H17BrN2O2/c14-11-1-3-12(4-2-11)18-9-13(17)16-6-5-10(7-15)8-16/h1-4,10H,5-9,15H2/t10-/m0/s1
InChIKeyXWOMHABJLFQTCE-JTQLQIEISA-N
XLogP1.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone with MolForge

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 119483421
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119485990
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 119485838
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119411617
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride
CID 119483479
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
1-[2-(4-bromophenoxy)acetyl]piperidine-3-carbohydrazide
CID 54793928
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119486393

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone (CID 124611230) is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone is NC[C@@H]1CCN(C(=O)COc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone?
The InChIKey is XWOMHABJLFQTCE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-11-1-3-12(4-2-11)18-9-13(17)16-6-5-10(7-15)8-16/h1-4,10H,5-9,15H2/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone?
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone has a molecular weight of 313.19 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone is sourced from PubChem (CID 124611230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).