3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline

C12H16BrNO2 — CID 103588138

IUPAC3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline
SMILESNc1cc(Br)cc(OCCC2CCCO2)c1
InChIInChI=1S/C12H16BrNO2/c13-9-6-10(14)8-12(7-9)16-5-3-11-2-1-4-15-11/h6-8,11H,1-5,14H2
InChIKeyNYIAXHZIBKDJOC-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.98
Rot. Bonds4

About 3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline

3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline (PubChem CID 103588138) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline
PubChem CID103588138
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline
SMILESNc1cc(Br)cc(OCCC2CCCO2)c1
InChIInChI=1S/C12H16BrNO2/c13-9-6-10(14)8-12(7-9)16-5-3-11-2-1-4-15-11/h6-8,11H,1-5,14H2
InChIKeyNYIAXHZIBKDJOC-UHFFFAOYSA-N
XLogP2.98
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromophenoxy)ethyl]oxolane
CID 65161274
3-bromo-5-[2-(oxolan-2-yl)ethoxy]pyridine
CID 65160795
3-bromo-5-(2-cyclopropylethoxy)aniline
CID 103588286
3,5-dichloro-4-[2-(oxolan-2-yl)ethoxy]aniline
CID 65159099
4-[3-(oxolan-2-yl)propoxy]aniline
CID 65158811
2-[(3-bromo-5-fluorophenoxy)methyl]oxolane
CID 81331452
3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 81499922
2-[2-[3-(bromomethyl)phenoxy]ethyl]oxolane
CID 65163188
5-ethoxy-3-N-[2-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80738968
2,6-dimethyl-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonyl chloride
CID 65163326
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162551
(1R)-1-[4-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 79004698

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline?
The IUPAC name of 3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline (CID 103588138) is 3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline.
What is the SMILES notation for 3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline?
The canonical SMILES for 3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline is Nc1cc(Br)cc(OCCC2CCCO2)c1.
What is the InChIKey of 3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline?
The InChIKey is NYIAXHZIBKDJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-9-6-10(14)8-12(7-9)16-5-3-11-2-1-4-15-11/h6-8,11H,1-5,14H2.
What are the key properties of 3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline?
3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline has a molecular weight of 286.17 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline is sourced from PubChem (CID 103588138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).