2-(1-bromoanthracen-9-yl)-4-chloroaniline

C20H13BrClN — CID 142720472

IUPAC2-(1-bromoanthracen-9-yl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1-c1c2ccccc2cc2cccc(Br)c12
InChIInChI=1S/C20H13BrClN/c21-17-7-3-5-13-10-12-4-1-2-6-15(12)20(19(13)17)16-11-14(22)8-9-18(16)23/h1-11H,23H2
InChIKeyDQFIWRWCGQMTTQ-UHFFFAOYSA-N
MW382.69 g/mol
LogP6.66
Rot. Bonds1

About 2-(1-bromoanthracen-9-yl)-4-chloroaniline

2-(1-bromoanthracen-9-yl)-4-chloroaniline (PubChem CID 142720472) has the molecular formula C20H13BrClN and a molecular weight of 382.69 g/mol. Its IUPAC name is 2-(1-bromoanthracen-9-yl)-4-chloroaniline.

Molecular Properties

Compound Name2-(1-bromoanthracen-9-yl)-4-chloroaniline
PubChem CID142720472
Molecular FormulaC20H13BrClN
Molecular Weight382.69 g/mol
Exact Mass380.99
IUPAC Name2-(1-bromoanthracen-9-yl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1-c1c2ccccc2cc2cccc(Br)c12
InChIInChI=1S/C20H13BrClN/c21-17-7-3-5-13-10-12-4-1-2-6-15(12)20(19(13)17)16-11-14(22)8-9-18(16)23/h1-11H,23H2
InChIKeyDQFIWRWCGQMTTQ-UHFFFAOYSA-N
XLogP6.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.69
LogP ≤ 56.66
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'}

Analyze 2-(1-bromoanthracen-9-yl)-4-chloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoanthracen-9-yl)-4-chloroaniline?
The IUPAC name of 2-(1-bromoanthracen-9-yl)-4-chloroaniline (CID 142720472) is 2-(1-bromoanthracen-9-yl)-4-chloroaniline.
What is the SMILES notation for 2-(1-bromoanthracen-9-yl)-4-chloroaniline?
The canonical SMILES for 2-(1-bromoanthracen-9-yl)-4-chloroaniline is Nc1ccc(Cl)cc1-c1c2ccccc2cc2cccc(Br)c12.
What is the InChIKey of 2-(1-bromoanthracen-9-yl)-4-chloroaniline?
The InChIKey is DQFIWRWCGQMTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN/c21-17-7-3-5-13-10-12-4-1-2-6-15(12)20(19(13)17)16-11-14(22)8-9-18(16)23/h1-11H,23H2.
What are the key properties of 2-(1-bromoanthracen-9-yl)-4-chloroaniline?
2-(1-bromoanthracen-9-yl)-4-chloroaniline has a molecular weight of 382.69 g/mol, XLogP of 6.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoanthracen-9-yl)-4-chloroaniline is sourced from PubChem (CID 142720472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).