2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline

C22H23N3 — CID 144602476

IUPAC2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline
SMILESCC/C(C)=C/c1cc(-c2ncccc2-c2cccc(C)n2)ccc1N
InChIInChI=1S/C22H23N3/c1-4-15(2)13-18-14-17(10-11-20(18)23)22-19(8-6-12-24-22)21-9-5-7-16(3)25-21/h5-14H,4,23H2,1-3H3/b15-13+
InChIKeyIBSIKEMNCYEUEC-FYWRMAATSA-N
MW329.45 g/mol
LogP5.51
Rot. Bonds4

About 2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline

2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline (PubChem CID 144602476) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline.

Molecular Properties

Compound Name2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline
PubChem CID144602476
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC Name2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline
SMILESCC/C(C)=C/c1cc(-c2ncccc2-c2cccc(C)n2)ccc1N
InChIInChI=1S/C22H23N3/c1-4-15(2)13-18-14-17(10-11-20(18)23)22-19(8-6-12-24-22)21-9-5-7-16(3)25-21/h5-14H,4,23H2,1-3H3/b15-13+
InChIKeyIBSIKEMNCYEUEC-FYWRMAATSA-N
XLogP5.51
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 55.51
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 2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline?
The IUPAC name of 2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline (CID 144602476) is 2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline.
What is the SMILES notation for 2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline?
The canonical SMILES for 2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline is CC/C(C)=C/c1cc(-c2ncccc2-c2cccc(C)n2)ccc1N.
What is the InChIKey of 2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline?
The InChIKey is IBSIKEMNCYEUEC-FYWRMAATSA-N. The full InChI is InChI=1S/C22H23N3/c1-4-15(2)13-18-14-17(10-11-20(18)23)22-19(8-6-12-24-22)21-9-5-7-16(3)25-21/h5-14H,4,23H2,1-3H3/b15-13+.
What are the key properties of 2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline?
2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline has a molecular weight of 329.45 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-methylbut-1-enyl]-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]aniline is sourced from PubChem (CID 144602476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).