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

C18H16BrClN2 — CID 24747389

IUPAC4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride
SMILESBrc1ccc(NC(c2ccccc2)c2ccncc2)cc1.Cl
InChIInChI=1S/C18H15BrN2.ClH/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;1H
InChIKeyNJQKHSNHKNWBGI-UHFFFAOYSA-N
MW375.70 g/mol
LogP5.47
Rot. Bonds4

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

4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride (PubChem CID 24747389) has the molecular formula C18H16BrClN2 and a molecular weight of 375.70 g/mol. Its IUPAC name is 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride
PubChem CID24747389
Molecular FormulaC18H16BrClN2
Molecular Weight375.70 g/mol
Exact Mass374.02
IUPAC Name4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride
SMILESBrc1ccc(NC(c2ccccc2)c2ccncc2)cc1.Cl
InChIInChI=1S/C18H15BrN2.ClH/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;1H
InChIKeyNJQKHSNHKNWBGI-UHFFFAOYSA-N
XLogP5.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.70
LogP ≤ 55.47
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;hydrochloride?
The IUPAC name of 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride (CID 24747389) is 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride.
What is the SMILES notation for 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride?
The canonical SMILES for 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride is Brc1ccc(NC(c2ccccc2)c2ccncc2)cc1.Cl.
What is the InChIKey of 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride?
The InChIKey is NJQKHSNHKNWBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2.ClH/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;1H.
What are the key properties of 4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride?
4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride has a molecular weight of 375.70 g/mol, XLogP of 5.47, 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;hydrochloride is sourced from PubChem (CID 24747389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).