4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline

C17H14ClN3 — CID 126561564

IUPAC4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline
SMILESCc1ccc(-c2nccnc2-c2ccc(N)cc2)c(Cl)c1
InChIInChI=1S/C17H14ClN3/c1-11-2-7-14(15(18)10-11)17-16(20-8-9-21-17)12-3-5-13(19)6-4-12/h2-10H,19H2,1H3
InChIKeyXVEIFYIHADPYEE-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.35
Rot. Bonds2

About 4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline

4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline (PubChem CID 126561564) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline.

Molecular Properties

Compound Name4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline
PubChem CID126561564
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Name4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline
SMILESCc1ccc(-c2nccnc2-c2ccc(N)cc2)c(Cl)c1
InChIInChI=1S/C17H14ClN3/c1-11-2-7-14(15(18)10-11)17-16(20-8-9-21-17)12-3-5-13(19)6-4-12/h2-10H,19H2,1H3
InChIKeyXVEIFYIHADPYEE-UHFFFAOYSA-N
XLogP4.35
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline?
The IUPAC name of 4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline (CID 126561564) is 4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline.
What is the SMILES notation for 4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline?
The canonical SMILES for 4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline is Cc1ccc(-c2nccnc2-c2ccc(N)cc2)c(Cl)c1.
What is the InChIKey of 4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline?
The InChIKey is XVEIFYIHADPYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3/c1-11-2-7-14(15(18)10-11)17-16(20-8-9-21-17)12-3-5-13(19)6-4-12/h2-10H,19H2,1H3.
What are the key properties of 4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline?
4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline has a molecular weight of 295.77 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-4-methylphenyl)pyrazin-2-yl]aniline is sourced from PubChem (CID 126561564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).