2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine

C13H17Br2NO2 — CID 107739535

IUPAC2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine
SMILESNCCc1cc(Br)c(OCC2CCOC2)c(Br)c1
InChIInChI=1S/C13H17Br2NO2/c14-11-5-9(1-3-16)6-12(15)13(11)18-8-10-2-4-17-7-10/h5-6,10H,1-4,7-8,16H2
InChIKeyCUERSYUBYOBWNF-UHFFFAOYSA-N
MW379.09 g/mol
LogP3.13
Rot. Bonds5

About 2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine

2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine (PubChem CID 107739535) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine
PubChem CID107739535
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC Name2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine
SMILESNCCc1cc(Br)c(OCC2CCOC2)c(Br)c1
InChIInChI=1S/C13H17Br2NO2/c14-11-5-9(1-3-16)6-12(15)13(11)18-8-10-2-4-17-7-10/h5-6,10H,1-4,7-8,16H2
InChIKeyCUERSYUBYOBWNF-UHFFFAOYSA-N
XLogP3.13
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Aplysamine-1
CID 362025
Moloka'Iamine
CID 10712937
2-(3,5-Dibromo-4-methoxyphenyl)ethanamine
CID 10380611
Purpurealidin E
CID 10643471
N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine
CID 10319992
Hydroxymoloka'Iamine
CID 25016152
2-(3-Bromo-4-methoxyphenyl)ethan-1-amine
CID 2735581
2-[4-(2-Aminoethoxy)-3,5-dibromophenyl]ethanamine
CID 44379830
4-[4-(2-Aminoethyl)-2,6-dibromophenoxy]butan-1-amine
CID 44380103
methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate
CID 10789141
3-[2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 23427404
(1R)-2-amino-1-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethanol
CID 162982212

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine?
The IUPAC name of 2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine (CID 107739535) is 2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine is NCCc1cc(Br)c(OCC2CCOC2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine?
The InChIKey is CUERSYUBYOBWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c14-11-5-9(1-3-16)6-12(15)13(11)18-8-10-2-4-17-7-10/h5-6,10H,1-4,7-8,16H2.
What are the key properties of 2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine?
2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine has a molecular weight of 379.09 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine is sourced from PubChem (CID 107739535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).