2-benzyl-4-bromoaniline

C13H12BrN — CID 13088095

IUPAC2-benzyl-4-bromoaniline
SMILESNc1ccc(Br)cc1Cc1ccccc1
InChIInChI=1S/C13H12BrN/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2
InChIKeyZIADYBWNQHGRTB-UHFFFAOYSA-N
MW262.15 g/mol
LogP3.62
Rot. Bonds2

About 2-benzyl-4-bromoaniline

2-benzyl-4-bromoaniline (PubChem CID 13088095) has the molecular formula C13H12BrN and a molecular weight of 262.15 g/mol. Its IUPAC name is 2-benzyl-4-bromoaniline.

Molecular Properties

Compound Name2-benzyl-4-bromoaniline
PubChem CID13088095
Molecular FormulaC13H12BrN
Molecular Weight262.15 g/mol
Exact Mass261.02
IUPAC Name2-benzyl-4-bromoaniline
SMILESNc1ccc(Br)cc1Cc1ccccc1
InChIInChI=1S/C13H12BrN/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2
InChIKeyZIADYBWNQHGRTB-UHFFFAOYSA-N
XLogP3.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-benzyl-4-bromoaniline 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-benzyl-4-bromoaniline?
The IUPAC name of 2-benzyl-4-bromoaniline (CID 13088095) is 2-benzyl-4-bromoaniline.
What is the SMILES notation for 2-benzyl-4-bromoaniline?
The canonical SMILES for 2-benzyl-4-bromoaniline is Nc1ccc(Br)cc1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-bromoaniline?
The InChIKey is ZIADYBWNQHGRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2.
What are the key properties of 2-benzyl-4-bromoaniline?
2-benzyl-4-bromoaniline has a molecular weight of 262.15 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-bromoaniline is sourced from PubChem (CID 13088095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).