[1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride

C13H19BrClFN2O — CID 120966074

IUPAC[1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(CCOc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C13H18BrFN2O.ClH/c14-11-5-12(15)7-13(6-11)18-4-3-17-2-1-10(8-16)9-17;/h5-7,10H,1-4,8-9,16H2;1H
InChIKeyAIVVTFLCCOCQHU-UHFFFAOYSA-N
MW353.66 g/mol
LogP2.67
Rot. Bonds5

About [1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride

[1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120966074) has the molecular formula C13H19BrClFN2O and a molecular weight of 353.66 g/mol. Its IUPAC name is [1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120966074
Molecular FormulaC13H19BrClFN2O
Molecular Weight353.66 g/mol
Exact Mass352.04
IUPAC Name[1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(CCOc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C13H18BrFN2O.ClH/c14-11-5-12(15)7-13(6-11)18-4-3-17-2-1-10(8-16)9-17;/h5-7,10H,1-4,8-9,16H2;1H
InChIKeyAIVVTFLCCOCQHU-UHFFFAOYSA-N
XLogP2.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.66
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-amine
CID 120966058
1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperidin-4-ol
CID 119039460
1-[1-[2-(3-bromo-5-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120966166
1-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine
CID 120966208
1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine
CID 120966241
2-[2-(3-bromo-5-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 120966845
[1-[2-(4-propoxyphenoxy)ethyl]pyrrolidin-3-yl]methanamine
CID 62063950
[1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine
CID 62063241
[1-[2-(4-ethoxyphenoxy)ethyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915656
1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione
CID 99824963
[1-(2-phenoxyethyl)piperidin-4-yl]methanamine;hydrochloride
CID 119909793
[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine
CID 79706155

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride (CID 120966074) is [1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride is Cl.NCC1CCN(CCOc2cc(F)cc(Br)c2)C1.
What is the InChIKey of [1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is AIVVTFLCCOCQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O.ClH/c14-11-5-12(15)7-13(6-11)18-4-3-17-2-1-10(8-16)9-17;/h5-7,10H,1-4,8-9,16H2;1H.
What are the key properties of [1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride?
[1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 353.66 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120966074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).