3-bromo-5-(2-butoxyethoxymethyl)aniline

C13H20BrNO2 — CID 103350307

IUPAC3-bromo-5-(2-butoxyethoxymethyl)aniline
SMILESCCCCOCCOCc1cc(N)cc(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-2-3-4-16-5-6-17-10-11-7-12(14)9-13(15)8-11/h7-9H,2-6,10,15H2,1H3
InChIKeyJPHVROFDEKZLEA-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.36
Rot. Bonds8

About 3-bromo-5-(2-butoxyethoxymethyl)aniline

3-bromo-5-(2-butoxyethoxymethyl)aniline (PubChem CID 103350307) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-bromo-5-(2-butoxyethoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(2-butoxyethoxymethyl)aniline
PubChem CID103350307
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name3-bromo-5-(2-butoxyethoxymethyl)aniline
SMILESCCCCOCCOCc1cc(N)cc(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-2-3-4-16-5-6-17-10-11-7-12(14)9-13(15)8-11/h7-9H,2-6,10,15H2,1H3
InChIKeyJPHVROFDEKZLEA-UHFFFAOYSA-N
XLogP3.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.36
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

3-bromo-5-(propoxymethyl)aniline
CID 103350334
3-bromo-5-(3-methoxypropoxymethyl)aniline
CID 103350346
3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline
CID 103350319
1-bromo-3-fluoro-5-(heptoxymethyl)benzene
CID 79701684
1-bromo-3-fluoro-5-(octoxymethyl)benzene
CID 79702505
3-fluoro-5-(octoxymethyl)aniline
CID 112646497
3-bromo-5-(butoxymethyl)pyridine
CID 104809821
[3-bromo-5-(2-butoxyethoxy)phenyl]methanamine
CID 102814553
2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102597891
1-bromo-3-fluoro-5-(propoxymethyl)benzene
CID 79701687
3-bromo-5-(pentylsulfanylmethyl)aniline
CID 107748470
5-(butoxymethyl)-1,2,3-trifluorobenzene
CID 91719120

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-butoxyethoxymethyl)aniline?
The IUPAC name of 3-bromo-5-(2-butoxyethoxymethyl)aniline (CID 103350307) is 3-bromo-5-(2-butoxyethoxymethyl)aniline.
What is the SMILES notation for 3-bromo-5-(2-butoxyethoxymethyl)aniline?
The canonical SMILES for 3-bromo-5-(2-butoxyethoxymethyl)aniline is CCCCOCCOCc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(2-butoxyethoxymethyl)aniline?
The InChIKey is JPHVROFDEKZLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-2-3-4-16-5-6-17-10-11-7-12(14)9-13(15)8-11/h7-9H,2-6,10,15H2,1H3.
What are the key properties of 3-bromo-5-(2-butoxyethoxymethyl)aniline?
3-bromo-5-(2-butoxyethoxymethyl)aniline has a molecular weight of 302.21 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-butoxyethoxymethyl)aniline is sourced from PubChem (CID 103350307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).