N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine

C13H15N — CID 122582029

IUPACN-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine
SMILESC=C(C)/C=C(\N=C\C)c1ccccc1
InChIInChI=1S/C13H15N/c1-4-14-13(10-11(2)3)12-8-6-5-7-9-12/h4-10H,2H2,1,3H3/b13-10-,14-4+
InChIKeyCUZKHFBMUQNYIR-RMLRBGJNSA-N
MW185.27 g/mol
LogP3.69
Rot. Bonds3

About N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine

N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine (PubChem CID 122582029) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine
PubChem CID122582029
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC NameN-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine
SMILESC=C(C)/C=C(\N=C\C)c1ccccc1
InChIInChI=1S/C13H15N/c1-4-14-13(10-11(2)3)12-8-6-5-7-9-12/h4-10H,2H2,1,3H3/b13-10-,14-4+
InChIKeyCUZKHFBMUQNYIR-RMLRBGJNSA-N
XLogP3.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine?
The IUPAC name of N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine (CID 122582029) is N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine is C=C(C)/C=C(\N=C\C)c1ccccc1.
What is the InChIKey of N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine?
The InChIKey is CUZKHFBMUQNYIR-RMLRBGJNSA-N. The full InChI is InChI=1S/C13H15N/c1-4-14-13(10-11(2)3)12-8-6-5-7-9-12/h4-10H,2H2,1,3H3/b13-10-,14-4+.
What are the key properties of N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine?
N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine has a molecular weight of 185.27 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 122582029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).