3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline

C16H18BrNO3 — CID 82861158

IUPAC3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline
SMILESCOc1cc(Br)cc(NCCOc2ccccc2OC)c1
InChIInChI=1S/C16H18BrNO3/c1-19-14-10-12(17)9-13(11-14)18-7-8-21-16-6-4-3-5-15(16)20-2/h3-6,9-11,18H,7-8H2,1-2H3
InChIKeyREQVUHHYQMCMSL-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.96
Rot. Bonds7

About 3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline

3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline (PubChem CID 82861158) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline
PubChem CID82861158
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline
SMILESCOc1cc(Br)cc(NCCOc2ccccc2OC)c1
InChIInChI=1S/C16H18BrNO3/c1-19-14-10-12(17)9-13(11-14)18-7-8-21-16-6-4-3-5-15(16)20-2/h3-6,9-11,18H,7-8H2,1-2H3
InChIKeyREQVUHHYQMCMSL-UHFFFAOYSA-N
XLogP3.96
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 55093133
3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]aniline
CID 62573032
4-butoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 54799245
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900
3-bromo-5-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 82867863
N-[2-(2-methoxyphenoxy)ethyl]-3-(trifluoromethyl)aniline
CID 54803252
1-N-[2-(2-methoxyphenoxy)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115377842
4-(3-bromo-5-methoxyanilino)butan-1-ol
CID 82868117
3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline
CID 82868460
6-(3-bromo-5-methoxyanilino)hexan-1-ol
CID 113343359
3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 82861030
N-[2-(2-methoxyphenoxy)ethyl]-2-methylaniline
CID 62570750

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline?
The IUPAC name of 3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline (CID 82861158) is 3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline is COc1cc(Br)cc(NCCOc2ccccc2OC)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline?
The InChIKey is REQVUHHYQMCMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-19-14-10-12(17)9-13(11-14)18-7-8-21-16-6-4-3-5-15(16)20-2/h3-6,9-11,18H,7-8H2,1-2H3.
What are the key properties of 3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline?
3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline has a molecular weight of 352.23 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline is sourced from PubChem (CID 82861158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).