N-benzyl-4-bromoaniline

C13H12BrN — CID 961575

IUPACN-benzyl-4-bromoaniline
SMILESBrc1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C13H12BrN/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKeyAZLKZLKCCRFAAE-UHFFFAOYSA-N
MW262.15 g/mol
LogP4.06
Rot. Bonds3

About N-benzyl-4-bromoaniline

N-benzyl-4-bromoaniline (PubChem CID 961575) has the molecular formula C13H12BrN and a molecular weight of 262.15 g/mol. Its IUPAC name is N-benzyl-4-bromoaniline.

Molecular Properties

Compound NameN-benzyl-4-bromoaniline
PubChem CID961575
Molecular FormulaC13H12BrN
Molecular Weight262.15 g/mol
Exact Mass261.02
IUPAC NameN-benzyl-4-bromoaniline
SMILESBrc1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C13H12BrN/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKeyAZLKZLKCCRFAAE-UHFFFAOYSA-N
XLogP4.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromoaniline?
The IUPAC name of N-benzyl-4-bromoaniline (CID 961575) is N-benzyl-4-bromoaniline.
What is the SMILES notation for N-benzyl-4-bromoaniline?
The canonical SMILES for N-benzyl-4-bromoaniline is Brc1ccc(NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-bromoaniline?
The InChIKey is AZLKZLKCCRFAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2.
What are the key properties of N-benzyl-4-bromoaniline?
N-benzyl-4-bromoaniline has a molecular weight of 262.15 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromoaniline is sourced from PubChem (CID 961575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).