1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine

C20H27N — CID 130388899

IUPAC1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine
SMILES[H]/N=C(\C)C1=CC(CC(C(=C)C)C2C=C(C)C=CC2)=CCC1
InChIInChI=1S/C20H27N/c1-14(2)20(19-10-5-7-15(3)11-19)13-17-8-6-9-18(12-17)16(4)21/h5,7-8,11-12,19-21H,1,6,9-10,13H2,2-4H3/b21-16+
InChIKeyHVYTVXALZVPWKX-LTGZKZEYSA-N
MW281.44 g/mol
LogP5.78
Rot. Bonds5

About 1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine

1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine (PubChem CID 130388899) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine.

Molecular Properties

Compound Name1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine
PubChem CID130388899
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine
SMILES[H]/N=C(\C)C1=CC(CC(C(=C)C)C2C=C(C)C=CC2)=CCC1
InChIInChI=1S/C20H27N/c1-14(2)20(19-10-5-7-15(3)11-19)13-17-8-6-9-18(12-17)16(4)21/h5,7-8,11-12,19-21H,1,6,9-10,13H2,2-4H3/b21-16+
InChIKeyHVYTVXALZVPWKX-LTGZKZEYSA-N
XLogP5.78
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine?
The IUPAC name of 1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine (CID 130388899) is 1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine.
What is the SMILES notation for 1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine?
The canonical SMILES for 1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine is [H]/N=C(\C)C1=CC(CC(C(=C)C)C2C=C(C)C=CC2)=CCC1.
What is the InChIKey of 1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine?
The InChIKey is HVYTVXALZVPWKX-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H27N/c1-14(2)20(19-10-5-7-15(3)11-19)13-17-8-6-9-18(12-17)16(4)21/h5,7-8,11-12,19-21H,1,6,9-10,13H2,2-4H3/b21-16+.
What are the key properties of 1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine?
1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine has a molecular weight of 281.44 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)but-3-enyl]cyclohexa-1,3-dien-1-yl]ethanimine is sourced from PubChem (CID 130388899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).