4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline

C19H18ClN3O — CID 130297423

IUPAC4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline
SMILESCc1ccc(C(C)Oc2nccnc2-c2ccc(N)cc2)c(Cl)c1
InChIInChI=1S/C19H18ClN3O/c1-12-3-8-16(17(20)11-12)13(2)24-19-18(22-9-10-23-19)14-4-6-15(21)7-5-14/h3-11,13H,21H2,1-2H3
InChIKeyNIIACIDCHGEFKF-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.83
Rot. Bonds4

About 4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline

4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline (PubChem CID 130297423) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline.

Molecular Properties

Compound Name4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline
PubChem CID130297423
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline
SMILESCc1ccc(C(C)Oc2nccnc2-c2ccc(N)cc2)c(Cl)c1
InChIInChI=1S/C19H18ClN3O/c1-12-3-8-16(17(20)11-12)13(2)24-19-18(22-9-10-23-19)14-4-6-15(21)7-5-14/h3-11,13H,21H2,1-2H3
InChIKeyNIIACIDCHGEFKF-UHFFFAOYSA-N
XLogP4.83
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline?
The IUPAC name of 4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline (CID 130297423) is 4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline.
What is the SMILES notation for 4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline?
The canonical SMILES for 4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline is Cc1ccc(C(C)Oc2nccnc2-c2ccc(N)cc2)c(Cl)c1.
What is the InChIKey of 4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline?
The InChIKey is NIIACIDCHGEFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-12-3-8-16(17(20)11-12)13(2)24-19-18(22-9-10-23-19)14-4-6-15(21)7-5-14/h3-11,13H,21H2,1-2H3.
What are the key properties of 4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline?
4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline has a molecular weight of 339.83 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2-chloro-4-methylphenyl)ethoxy]pyrazin-2-yl]aniline is sourced from PubChem (CID 130297423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).