4-bromo-2-(oxolan-3-ylmethoxy)aniline

C11H14BrNO2 — CID 65342327

IUPAC4-bromo-2-(oxolan-3-ylmethoxy)aniline
SMILESNc1ccc(Br)cc1OCC1CCOC1
InChIInChI=1S/C11H14BrNO2/c12-9-1-2-10(13)11(5-9)15-7-8-3-4-14-6-8/h1-2,5,8H,3-4,6-7,13H2
InChIKeyMKPAASJKJXWEAV-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.45
Rot. Bonds3

About 4-bromo-2-(oxolan-3-ylmethoxy)aniline

4-bromo-2-(oxolan-3-ylmethoxy)aniline (PubChem CID 65342327) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 4-bromo-2-(oxolan-3-ylmethoxy)aniline.

Molecular Properties

Compound Name4-bromo-2-(oxolan-3-ylmethoxy)aniline
PubChem CID65342327
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name4-bromo-2-(oxolan-3-ylmethoxy)aniline
SMILESNc1ccc(Br)cc1OCC1CCOC1
InChIInChI=1S/C11H14BrNO2/c12-9-1-2-10(13)11(5-9)15-7-8-3-4-14-6-8/h1-2,5,8H,3-4,6-7,13H2
InChIKeyMKPAASJKJXWEAV-UHFFFAOYSA-N
XLogP2.45
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.45
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-[(2,4-dibromophenoxy)methyl]oxolane
CID 91641548
ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate
CID 82796221
(1R)-1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 63365892
1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 62378836
2-methyl-4-(oxolan-3-ylmethoxy)aniline
CID 61313415
4-[(5-bromo-2-iodophenoxy)methyl]oxane
CID 175686759
N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 82976457
4-methoxy-3-(oxolan-3-ylmethoxy)aniline
CID 61313811
4-bromo-3-(oxolan-3-ylmethoxy)pyridine
CID 90421245
2-ethoxy-4-(oxan-4-ylmethoxy)aniline
CID 63678220
2-chloro-6-(oxolan-3-ylmethoxy)aniline
CID 104835038
3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 82799234

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(oxolan-3-ylmethoxy)aniline?
The IUPAC name of 4-bromo-2-(oxolan-3-ylmethoxy)aniline (CID 65342327) is 4-bromo-2-(oxolan-3-ylmethoxy)aniline.
What is the SMILES notation for 4-bromo-2-(oxolan-3-ylmethoxy)aniline?
The canonical SMILES for 4-bromo-2-(oxolan-3-ylmethoxy)aniline is Nc1ccc(Br)cc1OCC1CCOC1.
What is the InChIKey of 4-bromo-2-(oxolan-3-ylmethoxy)aniline?
The InChIKey is MKPAASJKJXWEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c12-9-1-2-10(13)11(5-9)15-7-8-3-4-14-6-8/h1-2,5,8H,3-4,6-7,13H2.
What are the key properties of 4-bromo-2-(oxolan-3-ylmethoxy)aniline?
4-bromo-2-(oxolan-3-ylmethoxy)aniline has a molecular weight of 272.14 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(oxolan-3-ylmethoxy)aniline is sourced from PubChem (CID 65342327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).