4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline

C12H10BrClN2 — CID 5163965

IUPAC4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline
SMILESClc1cc(Br)ccc1NCc1cccnc1
InChIInChI=1S/C12H10BrClN2/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2
InChIKeyGJHUVARWYLSHFF-UHFFFAOYSA-N
MW297.58 g/mol
LogP4.11
Rot. Bonds3

About 4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline

4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 5163965) has the molecular formula C12H10BrClN2 and a molecular weight of 297.58 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline
PubChem CID5163965
Molecular FormulaC12H10BrClN2
Molecular Weight297.58 g/mol
Exact Mass295.97
IUPAC Name4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline
SMILESClc1cc(Br)ccc1NCc1cccnc1
InChIInChI=1S/C12H10BrClN2/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2
InChIKeyGJHUVARWYLSHFF-UHFFFAOYSA-N
XLogP4.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline (CID 5163965) is 4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline is Clc1cc(Br)ccc1NCc1cccnc1.
What is the InChIKey of 4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is GJHUVARWYLSHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2.
What are the key properties of 4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline?
4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 297.58 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 5163965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).