3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline

C13H14IN3 — CID 113368982

IUPAC3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline
SMILESCc1c(I)cccc1NC(C)c1cnccn1
InChIInChI=1S/C13H14IN3/c1-9-11(14)4-3-5-12(9)17-10(2)13-8-15-6-7-16-13/h3-8,10,17H,1-2H3
InChIKeyUISWERGHZOTSSD-UHFFFAOYSA-N
MW339.18 g/mol
LogP3.56
Rot. Bonds3

About 3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline

3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline (PubChem CID 113368982) has the molecular formula C13H14IN3 and a molecular weight of 339.18 g/mol. Its IUPAC name is 3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline.

Molecular Properties

Compound Name3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline
PubChem CID113368982
Molecular FormulaC13H14IN3
Molecular Weight339.18 g/mol
Exact Mass339.02
IUPAC Name3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline
SMILESCc1c(I)cccc1NC(C)c1cnccn1
InChIInChI=1S/C13H14IN3/c1-9-11(14)4-3-5-12(9)17-10(2)13-8-15-6-7-16-13/h3-8,10,17H,1-2H3
InChIKeyUISWERGHZOTSSD-UHFFFAOYSA-N
XLogP3.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline?
The IUPAC name of 3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline (CID 113368982) is 3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline.
What is the SMILES notation for 3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline?
The canonical SMILES for 3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline is Cc1c(I)cccc1NC(C)c1cnccn1.
What is the InChIKey of 3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline?
The InChIKey is UISWERGHZOTSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3/c1-9-11(14)4-3-5-12(9)17-10(2)13-8-15-6-7-16-13/h3-8,10,17H,1-2H3.
What are the key properties of 3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline?
3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline has a molecular weight of 339.18 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-N-(1-pyrazin-2-ylethyl)aniline is sourced from PubChem (CID 113368982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).