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

C11H14BrNO2 — CID 103008573

IUPAC4-bromo-3-(oxolan-2-ylmethoxy)aniline
SMILESNc1ccc(Br)c(OCC2CCCO2)c1
InChIInChI=1S/C11H14BrNO2/c12-10-4-3-8(13)6-11(10)15-7-9-2-1-5-14-9/h3-4,6,9H,1-2,5,7,13H2
InChIKeyWNPDWLJKUHGCSF-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.59
Rot. Bonds3

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

4-bromo-3-(oxolan-2-ylmethoxy)aniline (PubChem CID 103008573) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 4-bromo-3-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound Name4-bromo-3-(oxolan-2-ylmethoxy)aniline
PubChem CID103008573
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name4-bromo-3-(oxolan-2-ylmethoxy)aniline
SMILESNc1ccc(Br)c(OCC2CCCO2)c1
InChIInChI=1S/C11H14BrNO2/c12-10-4-3-8(13)6-11(10)15-7-9-2-1-5-14-9/h3-4,6,9H,1-2,5,7,13H2
InChIKeyWNPDWLJKUHGCSF-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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

4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699
5-bromo-4-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 66111356
4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 116736428
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline
CID 116736435
4-amino-3-(oxolan-2-ylmethoxy)benzonitrile
CID 104712496
4-(oxolan-2-ylmethoxy)quinazolin-6-amine
CID 64590316
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine
CID 55176125
[4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine
CID 113222838

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of 4-bromo-3-(oxolan-2-ylmethoxy)aniline (CID 103008573) is 4-bromo-3-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for 4-bromo-3-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for 4-bromo-3-(oxolan-2-ylmethoxy)aniline is Nc1ccc(Br)c(OCC2CCCO2)c1.
What is the InChIKey of 4-bromo-3-(oxolan-2-ylmethoxy)aniline?
The InChIKey is WNPDWLJKUHGCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c12-10-4-3-8(13)6-11(10)15-7-9-2-1-5-14-9/h3-4,6,9H,1-2,5,7,13H2.
What are the key properties of 4-bromo-3-(oxolan-2-ylmethoxy)aniline?
4-bromo-3-(oxolan-2-ylmethoxy)aniline has a molecular weight of 272.14 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 103008573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).