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

C15H16BrNO2 — CID 55093133

IUPAC3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline
SMILESCOc1ccccc1OCCNc1cccc(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-18-14-7-2-3-8-15(14)19-10-9-17-13-6-4-5-12(16)11-13/h2-8,11,17H,9-10H2,1H3
InChIKeyCGHWBQYAEQQSIY-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.95
Rot. Bonds6

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

3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline (PubChem CID 55093133) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline
PubChem CID55093133
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline
SMILESCOc1ccccc1OCCNc1cccc(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-18-14-7-2-3-8-15(14)19-10-9-17-13-6-4-5-12(16)11-13/h2-8,11,17H,9-10H2,1H3
InChIKeyCGHWBQYAEQQSIY-UHFFFAOYSA-N
XLogP3.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.95
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-N-[2-(2-ethoxyphenoxy)ethyl]aniline
CID 62573032
3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 82861158
3-bromo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]aniline
CID 63505711
1-N-[2-(2-methoxyphenoxy)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115377842
N-[2-(2-methoxyphenoxy)ethyl]-3-(trifluoromethyl)aniline
CID 54803252
3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline
CID 63505886
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900
N-[(2-methoxyphenoxy)methyl]-3-methylaniline
CID 20614867
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
N-[2-(2-ethoxyphenoxy)ethyl]-3-fluoroaniline
CID 62572879
N-[2-(4-bromo-2-methylphenoxy)ethyl]aniline
CID 63214405
3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline
CID 63504584

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline (CID 55093133) is 3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline is COc1ccccc1OCCNc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline?
The InChIKey is CGHWBQYAEQQSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-18-14-7-2-3-8-15(14)19-10-9-17-13-6-4-5-12(16)11-13/h2-8,11,17H,9-10H2,1H3.
What are the key properties of 3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline?
3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline has a molecular weight of 322.20 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline is sourced from PubChem (CID 55093133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).