4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline

C17H19IN2 — CID 91871787

IUPAC4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C(CI)c2ccccn2)cc1
InChIInChI=1S/C17H19IN2/c1-20(2)16-10-7-14(8-11-16)6-9-15(13-18)17-5-3-4-12-19-17/h3-12,15H,13H2,1-2H3/b9-6+
InChIKeyOUYDUFRBQMVQGF-RMKNXTFCSA-N
MW378.26 g/mol
LogP4.38
Rot. Bonds5

About 4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline

4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline (PubChem CID 91871787) has the molecular formula C17H19IN2 and a molecular weight of 378.26 g/mol. Its IUPAC name is 4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline
PubChem CID91871787
Molecular FormulaC17H19IN2
Molecular Weight378.26 g/mol
Exact Mass378.06
IUPAC Name4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C(CI)c2ccccn2)cc1
InChIInChI=1S/C17H19IN2/c1-20(2)16-10-7-14(8-11-16)6-9-15(13-18)17-5-3-4-12-19-17/h3-12,15H,13H2,1-2H3/b9-6+
InChIKeyOUYDUFRBQMVQGF-RMKNXTFCSA-N
XLogP4.38
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline (CID 91871787) is 4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/C(CI)c2ccccn2)cc1.
What is the InChIKey of 4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline?
The InChIKey is OUYDUFRBQMVQGF-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H19IN2/c1-20(2)16-10-7-14(8-11-16)6-9-15(13-18)17-5-3-4-12-19-17/h3-12,15H,13H2,1-2H3/b9-6+.
What are the key properties of 4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline?
4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline has a molecular weight of 378.26 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-iodo-3-pyridin-2-ylbut-1-enyl]-N,N-dimethylaniline is sourced from PubChem (CID 91871787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).