4-anthracen-1-ylaniline

C20H15N — CID 18974595

IUPAC4-anthracen-1-ylaniline
SMILESNc1ccc(-c2cccc3cc4ccccc4cc23)cc1
InChIInChI=1S/C20H15N/c21-18-10-8-14(9-11-18)19-7-3-6-17-12-15-4-1-2-5-16(15)13-20(17)19/h1-13H,21H2
InChIKeyHTBBXIVJOSIHBY-UHFFFAOYSA-N
MW269.35 g/mol
LogP5.24
Rot. Bonds1

About 4-anthracen-1-ylaniline

4-anthracen-1-ylaniline (PubChem CID 18974595) has the molecular formula C20H15N and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-anthracen-1-ylaniline.

Molecular Properties

Compound Name4-anthracen-1-ylaniline
PubChem CID18974595
Molecular FormulaC20H15N
Molecular Weight269.35 g/mol
Exact Mass269.12
IUPAC Name4-anthracen-1-ylaniline
SMILESNc1ccc(-c2cccc3cc4ccccc4cc23)cc1
InChIInChI=1S/C20H15N/c21-18-10-8-14(9-11-18)19-7-3-6-17-12-15-4-1-2-5-16(15)13-20(17)19/h1-13H,21H2
InChIKeyHTBBXIVJOSIHBY-UHFFFAOYSA-N
XLogP5.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.35
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-anthracen-1-ylaniline?
The IUPAC name of 4-anthracen-1-ylaniline (CID 18974595) is 4-anthracen-1-ylaniline.
What is the SMILES notation for 4-anthracen-1-ylaniline?
The canonical SMILES for 4-anthracen-1-ylaniline is Nc1ccc(-c2cccc3cc4ccccc4cc23)cc1.
What is the InChIKey of 4-anthracen-1-ylaniline?
The InChIKey is HTBBXIVJOSIHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N/c21-18-10-8-14(9-11-18)19-7-3-6-17-12-15-4-1-2-5-16(15)13-20(17)19/h1-13H,21H2.
What are the key properties of 4-anthracen-1-ylaniline?
4-anthracen-1-ylaniline has a molecular weight of 269.35 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-1-ylaniline is sourced from PubChem (CID 18974595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).