4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline

C18H15BrN2 — CID 2837632

IUPAC4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline
SMILESBrc1ccc(NC(c2ccccc2)c2ccncc2)cc1
InChIInChI=1S/C18H15BrN2/c19-16-6-8-17(9-7-16)21-18(14-4-2-1-3-5-14)15-10-12-20-13-11-15/h1-13,18,21H
InChIKeyKLJWWEBUVKJULJ-UHFFFAOYSA-N
MW339.24 g/mol
LogP5.05
Rot. Bonds4

About 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline

4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline (PubChem CID 2837632) has the molecular formula C18H15BrN2 and a molecular weight of 339.24 g/mol. Its IUPAC name is 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline
PubChem CID2837632
Molecular FormulaC18H15BrN2
Molecular Weight339.24 g/mol
Exact Mass338.04
IUPAC Name4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline
SMILESBrc1ccc(NC(c2ccccc2)c2ccncc2)cc1
InChIInChI=1S/C18H15BrN2/c19-16-6-8-17(9-7-16)21-18(14-4-2-1-3-5-14)15-10-12-20-13-11-15/h1-13,18,21H
InChIKeyKLJWWEBUVKJULJ-UHFFFAOYSA-N
XLogP5.05
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.24
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline (CID 2837632) is 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline is Brc1ccc(NC(c2ccccc2)c2ccncc2)cc1.
What is the InChIKey of 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline?
The InChIKey is KLJWWEBUVKJULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2/c19-16-6-8-17(9-7-16)21-18(14-4-2-1-3-5-14)15-10-12-20-13-11-15/h1-13,18,21H.
What are the key properties of 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline?
4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline has a molecular weight of 339.24 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline is sourced from PubChem (CID 2837632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).