4-(4-pyrrolidin-3-ylphenoxy)aniline

C16H18N2O — CID 116996705

IUPAC4-(4-pyrrolidin-3-ylphenoxy)aniline
SMILESNc1ccc(Oc2ccc(C3CCNC3)cc2)cc1
InChIInChI=1S/C16H18N2O/c17-14-3-7-16(8-4-14)19-15-5-1-12(2-6-15)13-9-10-18-11-13/h1-8,13,18H,9-11,17H2
InChIKeyGEONBVQLSUNGBL-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.14
Rot. Bonds3

About 4-(4-pyrrolidin-3-ylphenoxy)aniline

4-(4-pyrrolidin-3-ylphenoxy)aniline (PubChem CID 116996705) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(4-pyrrolidin-3-ylphenoxy)aniline.

Molecular Properties

Compound Name4-(4-pyrrolidin-3-ylphenoxy)aniline
PubChem CID116996705
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name4-(4-pyrrolidin-3-ylphenoxy)aniline
SMILESNc1ccc(Oc2ccc(C3CCNC3)cc2)cc1
InChIInChI=1S/C16H18N2O/c17-14-3-7-16(8-4-14)19-15-5-1-12(2-6-15)13-9-10-18-11-13/h1-8,13,18H,9-11,17H2
InChIKeyGEONBVQLSUNGBL-UHFFFAOYSA-N
XLogP3.14
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrrolidin-3-ylphenoxy)aniline?
The IUPAC name of 4-(4-pyrrolidin-3-ylphenoxy)aniline (CID 116996705) is 4-(4-pyrrolidin-3-ylphenoxy)aniline.
What is the SMILES notation for 4-(4-pyrrolidin-3-ylphenoxy)aniline?
The canonical SMILES for 4-(4-pyrrolidin-3-ylphenoxy)aniline is Nc1ccc(Oc2ccc(C3CCNC3)cc2)cc1.
What is the InChIKey of 4-(4-pyrrolidin-3-ylphenoxy)aniline?
The InChIKey is GEONBVQLSUNGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c17-14-3-7-16(8-4-14)19-15-5-1-12(2-6-15)13-9-10-18-11-13/h1-8,13,18H,9-11,17H2.
What are the key properties of 4-(4-pyrrolidin-3-ylphenoxy)aniline?
4-(4-pyrrolidin-3-ylphenoxy)aniline has a molecular weight of 254.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrrolidin-3-ylphenoxy)aniline is sourced from PubChem (CID 116996705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).