2-anthracen-9-yl-4-chloroaniline

C20H14ClN — CID 167281672

IUPAC2-anthracen-9-yl-4-chloroaniline
SMILESNc1ccc(Cl)cc1-c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H14ClN/c21-15-9-10-19(22)18(12-15)20-16-7-3-1-5-13(16)11-14-6-2-4-8-17(14)20/h1-12H,22H2
InChIKeyPBIKAFDJWAFOBR-UHFFFAOYSA-N
MW303.79 g/mol
LogP5.90
Rot. Bonds1

About 2-anthracen-9-yl-4-chloroaniline

2-anthracen-9-yl-4-chloroaniline (PubChem CID 167281672) has the molecular formula C20H14ClN and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-anthracen-9-yl-4-chloroaniline.

Molecular Properties

Compound Name2-anthracen-9-yl-4-chloroaniline
PubChem CID167281672
Molecular FormulaC20H14ClN
Molecular Weight303.79 g/mol
Exact Mass303.08
IUPAC Name2-anthracen-9-yl-4-chloroaniline
SMILESNc1ccc(Cl)cc1-c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H14ClN/c21-15-9-10-19(22)18(12-15)20-16-7-3-1-5-13(16)11-14-6-2-4-8-17(14)20/h1-12H,22H2
InChIKeyPBIKAFDJWAFOBR-UHFFFAOYSA-N
XLogP5.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.79
LogP ≤ 55.90
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 2-anthracen-9-yl-4-chloroaniline?
The IUPAC name of 2-anthracen-9-yl-4-chloroaniline (CID 167281672) is 2-anthracen-9-yl-4-chloroaniline.
What is the SMILES notation for 2-anthracen-9-yl-4-chloroaniline?
The canonical SMILES for 2-anthracen-9-yl-4-chloroaniline is Nc1ccc(Cl)cc1-c1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-anthracen-9-yl-4-chloroaniline?
The InChIKey is PBIKAFDJWAFOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN/c21-15-9-10-19(22)18(12-15)20-16-7-3-1-5-13(16)11-14-6-2-4-8-17(14)20/h1-12H,22H2.
What are the key properties of 2-anthracen-9-yl-4-chloroaniline?
2-anthracen-9-yl-4-chloroaniline has a molecular weight of 303.79 g/mol, XLogP of 5.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-yl-4-chloroaniline is sourced from PubChem (CID 167281672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).