3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline

C16H17Br2NO2 — CID 63491176

IUPAC3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NCCOc1ccc(Br)cc1
InChIInChI=1S/C16H17Br2NO2/c1-20-11-14-15(18)3-2-4-16(14)19-9-10-21-13-7-5-12(17)6-8-13/h2-8,19H,9-11H2,1H3
InChIKeyKCZGAUFHDGYJNY-UHFFFAOYSA-N
MW415.13 g/mol
LogP4.85
Rot. Bonds7

About 3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline

3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline (PubChem CID 63491176) has the molecular formula C16H17Br2NO2 and a molecular weight of 415.13 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline
PubChem CID63491176
Molecular FormulaC16H17Br2NO2
Molecular Weight415.13 g/mol
Exact Mass412.96
IUPAC Name3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NCCOc1ccc(Br)cc1
InChIInChI=1S/C16H17Br2NO2/c1-20-11-14-15(18)3-2-4-16(14)19-9-10-21-13-7-5-12(17)6-8-13/h2-8,19H,9-11H2,1H3
InChIKeyKCZGAUFHDGYJNY-UHFFFAOYSA-N
XLogP4.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.13
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782
N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline
CID 61063112
N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine
CID 107445429
3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline
CID 104806440
N-[2-(4-bromophenoxy)ethyl]-3-fluoro-2-methylaniline
CID 63490686
N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 114525098
N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 103604397
N-[2-(4-bromophenoxy)ethyl]-2-ethoxyaniline
CID 63488256
4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile
CID 65249013
butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate
CID 61166195
2,6-dibromo-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 107599146
3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
CID 62340357

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline (CID 63491176) is 3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline is COCc1c(Br)cccc1NCCOc1ccc(Br)cc1.
What is the InChIKey of 3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline?
The InChIKey is KCZGAUFHDGYJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO2/c1-20-11-14-15(18)3-2-4-16(14)19-9-10-21-13-7-5-12(17)6-8-13/h2-8,19H,9-11H2,1H3.
What are the key properties of 3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline?
3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline has a molecular weight of 415.13 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline is sourced from PubChem (CID 63491176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).