[1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine

C14H17BrN2O — CID 114195969

IUPAC[1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine
SMILESCc1c(CN)ccn1CCOc1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O/c1-11-12(10-16)5-6-17(11)7-8-18-14-4-2-3-13(15)9-14/h2-6,9H,7-8,10,16H2,1H3
InChIKeyOMCIECAHEAQEKI-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.10
Rot. Bonds5

About [1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine

[1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine (PubChem CID 114195969) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is [1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine
PubChem CID114195969
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name[1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine
SMILESCc1c(CN)ccn1CCOc1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O/c1-11-12(10-16)5-6-17(11)7-8-18-14-4-2-3-13(15)9-14/h2-6,9H,7-8,10,16H2,1H3
InChIKeyOMCIECAHEAQEKI-UHFFFAOYSA-N
XLogP3.10
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]-7-ethylindole
CID 116618781
1-[2-(3-bromophenoxy)ethyl]-5-methoxyindole
CID 116619353
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanamine
CID 43531130
1-[2-(3-bromophenoxy)ethyl]-N'-hydroxypyrrole-2-carboximidamide
CID 114654862
1-[2-(3-bromophenoxy)ethyl]-6-methylpyridin-2-one
CID 54970700
2-[2-(3-bromophenoxy)ethyl]-1,3-dihydroisoindole
CID 62205043
1-[2-(3-bromophenoxy)ethyl]pyrrole-2,5-dione
CID 82124588
[2-[2-(3-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methanamine
CID 63499735
1-N'-[2-(3-bromophenoxy)ethyl]ethane-1,1-diamine
CID 163538279
[6-(3-bromophenoxy)-5-methyl-3-pyridinyl]methanamine
CID 80633368
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
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1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine?
The IUPAC name of [1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine (CID 114195969) is [1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine.
What is the SMILES notation for [1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine?
The canonical SMILES for [1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine is Cc1c(CN)ccn1CCOc1cccc(Br)c1.
What is the InChIKey of [1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine?
The InChIKey is OMCIECAHEAQEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-11-12(10-16)5-6-17(11)7-8-18-14-4-2-3-13(15)9-14/h2-6,9H,7-8,10,16H2,1H3.
What are the key properties of [1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine?
[1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine has a molecular weight of 309.21 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-bromophenoxy)ethyl]-2-methylpyrrol-3-yl]methanamine is sourced from PubChem (CID 114195969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).