3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline

C19H17Cl2N3 — CID 21130232

IUPAC3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline
SMILESClc1cccc(NCc2cccc(CNc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H17Cl2N3/c20-14-4-1-6-16(10-14)22-12-18-8-3-9-19(24-18)13-23-17-7-2-5-15(21)11-17/h1-11,22-23H,12-13H2
InChIKeyXETZZKULGUSCOM-UHFFFAOYSA-N
MW358.27 g/mol
LogP5.61
Rot. Bonds6

About 3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline

3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline (PubChem CID 21130232) has the molecular formula C19H17Cl2N3 and a molecular weight of 358.27 g/mol. Its IUPAC name is 3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline
PubChem CID21130232
Molecular FormulaC19H17Cl2N3
Molecular Weight358.27 g/mol
Exact Mass357.08
IUPAC Name3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline
SMILESClc1cccc(NCc2cccc(CNc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H17Cl2N3/c20-14-4-1-6-16(10-14)22-12-18-8-3-9-19(24-18)13-23-17-7-2-5-15(21)11-17/h1-11,22-23H,12-13H2
InChIKeyXETZZKULGUSCOM-UHFFFAOYSA-N
XLogP5.61
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.27
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline?
The IUPAC name of 3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline (CID 21130232) is 3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline is Clc1cccc(NCc2cccc(CNc3cccc(Cl)c3)n2)c1.
What is the InChIKey of 3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline?
The InChIKey is XETZZKULGUSCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3/c20-14-4-1-6-16(10-14)22-12-18-8-3-9-19(24-18)13-23-17-7-2-5-15(21)11-17/h1-11,22-23H,12-13H2.
What are the key properties of 3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline?
3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline has a molecular weight of 358.27 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[6-[(3-chloroanilino)methyl]-2-pyridinyl]methyl]aniline is sourced from PubChem (CID 21130232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).