4-[[4-(oxan-4-yloxy)anilino]methyl]aniline

C18H22N2O2 — CID 59230554

IUPAC4-[[4-(oxan-4-yloxy)anilino]methyl]aniline
SMILESNc1ccc(CNc2ccc(OC3CCOCC3)cc2)cc1
InChIInChI=1S/C18H22N2O2/c19-15-3-1-14(2-4-15)13-20-16-5-7-17(8-6-16)22-18-9-11-21-12-10-18/h1-8,18,20H,9-13,19H2
InChIKeyKVNPDCLXGYQRAL-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.44
Rot. Bonds5

About 4-[[4-(oxan-4-yloxy)anilino]methyl]aniline

4-[[4-(oxan-4-yloxy)anilino]methyl]aniline (PubChem CID 59230554) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[[4-(oxan-4-yloxy)anilino]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(oxan-4-yloxy)anilino]methyl]aniline
PubChem CID59230554
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[[4-(oxan-4-yloxy)anilino]methyl]aniline
SMILESNc1ccc(CNc2ccc(OC3CCOCC3)cc2)cc1
InChIInChI=1S/C18H22N2O2/c19-15-3-1-14(2-4-15)13-20-16-5-7-17(8-6-16)22-18-9-11-21-12-10-18/h1-8,18,20H,9-13,19H2
InChIKeyKVNPDCLXGYQRAL-UHFFFAOYSA-N
XLogP3.44
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(oxan-4-yloxy)anilino]methyl]aniline?
The IUPAC name of 4-[[4-(oxan-4-yloxy)anilino]methyl]aniline (CID 59230554) is 4-[[4-(oxan-4-yloxy)anilino]methyl]aniline.
What is the SMILES notation for 4-[[4-(oxan-4-yloxy)anilino]methyl]aniline?
The canonical SMILES for 4-[[4-(oxan-4-yloxy)anilino]methyl]aniline is Nc1ccc(CNc2ccc(OC3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[[4-(oxan-4-yloxy)anilino]methyl]aniline?
The InChIKey is KVNPDCLXGYQRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c19-15-3-1-14(2-4-15)13-20-16-5-7-17(8-6-16)22-18-9-11-21-12-10-18/h1-8,18,20H,9-13,19H2.
What are the key properties of 4-[[4-(oxan-4-yloxy)anilino]methyl]aniline?
4-[[4-(oxan-4-yloxy)anilino]methyl]aniline has a molecular weight of 298.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(oxan-4-yloxy)anilino]methyl]aniline is sourced from PubChem (CID 59230554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).