4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline

C13H14N2O — CID 116871208

IUPAC4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline
SMILESNc1ccc(C2(c3cc[nH]c3)COC2)cc1
InChIInChI=1S/C13H14N2O/c14-12-3-1-10(2-4-12)13(8-16-9-13)11-5-6-15-7-11/h1-7,15H,8-9,14H2
InChIKeyVQPDREFACIBJOF-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.91
Rot. Bonds2

About 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline

4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline (PubChem CID 116871208) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline.

Molecular Properties

Compound Name4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline
PubChem CID116871208
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline
SMILESNc1ccc(C2(c3cc[nH]c3)COC2)cc1
InChIInChI=1S/C13H14N2O/c14-12-3-1-10(2-4-12)13(8-16-9-13)11-5-6-15-7-11/h1-7,15H,8-9,14H2
InChIKeyVQPDREFACIBJOF-UHFFFAOYSA-N
XLogP1.91
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline?
The IUPAC name of 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline (CID 116871208) is 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline.
What is the SMILES notation for 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline?
The canonical SMILES for 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline is Nc1ccc(C2(c3cc[nH]c3)COC2)cc1.
What is the InChIKey of 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline?
The InChIKey is VQPDREFACIBJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c14-12-3-1-10(2-4-12)13(8-16-9-13)11-5-6-15-7-11/h1-7,15H,8-9,14H2.
What are the key properties of 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline?
4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline has a molecular weight of 214.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline is sourced from PubChem (CID 116871208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).