3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline

C15H16BrNO2 — CID 83133247

IUPAC3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
SMILESCc1cc(OCCOc2cccc(N)c2)ccc1Br
InChIInChI=1S/C15H16BrNO2/c1-11-9-14(5-6-15(11)16)19-8-7-18-13-4-2-3-12(17)10-13/h2-6,9-10H,7-8,17H2,1H3
InChIKeyCSCKCYKNMKVZNM-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.80
Rot. Bonds5

About 3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline

3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline (PubChem CID 83133247) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
PubChem CID83133247
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
SMILESCc1cc(OCCOc2cccc(N)c2)ccc1Br
InChIInChI=1S/C15H16BrNO2/c1-11-9-14(5-6-15(11)16)19-8-7-18-13-4-2-3-12(17)10-13/h2-6,9-10H,7-8,17H2,1H3
InChIKeyCSCKCYKNMKVZNM-UHFFFAOYSA-N
XLogP3.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338
1-bromo-4-(2-ethoxyethoxy)-2-methylbenzene
CID 83134041
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
2-(4-bromo-3-methylphenoxy)ethanesulfonamide
CID 83135088
4-(4-bromo-3-methylphenoxy)butane-1-thiol
CID 83134310
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
3-[3-(2,4,6-tribromophenoxy)propoxy]aniline
CID 43366205
N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline
CID 83140916
1-[2-(3-aminophenoxy)ethyl]-3-bromo-5-methylpyridin-2-one
CID 82147649

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline?
The IUPAC name of 3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline (CID 83133247) is 3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline.
What is the SMILES notation for 3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline?
The canonical SMILES for 3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline is Cc1cc(OCCOc2cccc(N)c2)ccc1Br.
What is the InChIKey of 3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline?
The InChIKey is CSCKCYKNMKVZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-11-9-14(5-6-15(11)16)19-8-7-18-13-4-2-3-12(17)10-13/h2-6,9-10H,7-8,17H2,1H3.
What are the key properties of 3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline?
3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline has a molecular weight of 322.20 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline is sourced from PubChem (CID 83133247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).