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

C12H16BrNO2 — CID 81499922

IUPAC3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline
SMILESNc1cccc(Br)c1OCCC1CCCO1
InChIInChI=1S/C12H16BrNO2/c13-10-4-1-5-11(14)12(10)16-8-6-9-3-2-7-15-9/h1,4-5,9H,2-3,6-8,14H2
InChIKeyQTKWIMUEEBJHKV-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.98
Rot. Bonds4

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

3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline (PubChem CID 81499922) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline
PubChem CID81499922
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline
SMILESNc1cccc(Br)c1OCCC1CCCO1
InChIInChI=1S/C12H16BrNO2/c13-10-4-1-5-11(14)12(10)16-8-6-9-3-2-7-15-9/h1,4-5,9H,2-3,6-8,14H2
InChIKeyQTKWIMUEEBJHKV-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

3-chloro-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 107716147
3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 104831301
[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162888
N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 65158931
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162551
2-[2-[2-(chloromethyl)-6-fluorophenoxy]ethyl]oxolane
CID 112613659
[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanamine
CID 112607668
2-[2-(4-bromophenoxy)ethyl]oxolane
CID 65161274
3,5-dichloro-4-[2-(oxolan-2-yl)ethoxy]aniline
CID 65159099
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107738433
2-[2-(2-bromo-4-methylphenoxy)ethyl]oxolane
CID 65161378
3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid
CID 77058018

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline?
The IUPAC name of 3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline (CID 81499922) is 3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline.
What is the SMILES notation for 3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline?
The canonical SMILES for 3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline is Nc1cccc(Br)c1OCCC1CCCO1.
What is the InChIKey of 3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline?
The InChIKey is QTKWIMUEEBJHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-10-4-1-5-11(14)12(10)16-8-6-9-3-2-7-15-9/h1,4-5,9H,2-3,6-8,14H2.
What are the key properties of 3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline?
3-bromo-2-[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-2-[2-(oxolan-2-yl)ethoxy]aniline is sourced from PubChem (CID 81499922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).