3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline

C18H18N2O2 — CID 122177721

IUPAC3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline
SMILESNc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1
InChIInChI=1S/C18H18N2O2/c19-15-4-3-5-18(14-15)22-13-12-21-17-8-6-16(7-9-17)20-10-1-2-11-20/h1-11,14H,12-13,19H2
InChIKeyBIJILTIOFWUECT-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.52
Rot. Bonds6

About 3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline

3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline (PubChem CID 122177721) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline
PubChem CID122177721
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline
SMILESNc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1
InChIInChI=1S/C18H18N2O2/c19-15-4-3-5-18(14-15)22-13-12-21-17-8-6-16(7-9-17)20-10-1-2-11-20/h1-11,14H,12-13,19H2
InChIKeyBIJILTIOFWUECT-UHFFFAOYSA-N
XLogP3.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(3-bromophenoxy)propoxy]phenyl]pyrrole
CID 122177772
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-[3-(4-propylphenoxy)propoxy]aniline
CID 62548550
3-(3-pyrazol-1-ylpropoxy)aniline
CID 43174290
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
CID 83133247
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047
3-(5-fluoropentoxy)aniline
CID 66646082
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-[2-(1,2,4-triazol-4-yl)ethoxy]aniline
CID 62677754
3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline
CID 43365992

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline?
The IUPAC name of 3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline (CID 122177721) is 3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline.
What is the SMILES notation for 3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline?
The canonical SMILES for 3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline is Nc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1.
What is the InChIKey of 3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline?
The InChIKey is BIJILTIOFWUECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c19-15-4-3-5-18(14-15)22-13-12-21-17-8-6-16(7-9-17)20-10-1-2-11-20/h1-11,14H,12-13,19H2.
What are the key properties of 3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline?
3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline has a molecular weight of 294.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline is sourced from PubChem (CID 122177721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).