N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine

C16H22N2 — CID 155439846

IUPACN-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine
SMILESC=C/C=N/C(=C(\C)CC)C1C(C=C)=CC=CN1C
InChIInChI=1S/C16H22N2/c1-6-11-17-15(13(4)7-2)16-14(8-3)10-9-12-18(16)5/h6,8-12,16H,1,3,7H2,2,4-5H3/b15-13+,17-11+
InChIKeyAVYSYXDTXZYJOJ-BOCMOUNJSA-N
MW242.37 g/mol
LogP3.87
Rot. Bonds5

About N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine

N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine (PubChem CID 155439846) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine
PubChem CID155439846
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC NameN-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine
SMILESC=C/C=N/C(=C(\C)CC)C1C(C=C)=CC=CN1C
InChIInChI=1S/C16H22N2/c1-6-11-17-15(13(4)7-2)16-14(8-3)10-9-12-18(16)5/h6,8-12,16H,1,3,7H2,2,4-5H3/b15-13+,17-11+
InChIKeyAVYSYXDTXZYJOJ-BOCMOUNJSA-N
XLogP3.87
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine?
The IUPAC name of N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine (CID 155439846) is N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine.
What is the SMILES notation for N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine?
The canonical SMILES for N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine is C=C/C=N/C(=C(\C)CC)C1C(C=C)=CC=CN1C.
What is the InChIKey of N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine?
The InChIKey is AVYSYXDTXZYJOJ-BOCMOUNJSA-N. The full InChI is InChI=1S/C16H22N2/c1-6-11-17-15(13(4)7-2)16-14(8-3)10-9-12-18(16)5/h6,8-12,16H,1,3,7H2,2,4-5H3/b15-13+,17-11+.
What are the key properties of N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine?
N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine has a molecular weight of 242.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-ethenyl-1-methyl-2H-pyridin-2-yl)-2-methylbut-1-enyl]prop-2-en-1-imine is sourced from PubChem (CID 155439846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).