1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine

C12H19N — CID 88907679

IUPAC1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC)C1=C(C)C=CC(C)C1
InChIInChI=1S/C12H19N/c1-4-5-12(13)11-8-9(2)6-7-10(11)3/h6-7,9,13H,4-5,8H2,1-3H3/b13-12+
InChIKeyPILAWHFPFCXYTG-OUKQBFOZSA-N
MW177.29 g/mol
LogP3.72
Rot. Bonds3

About 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine

1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine (PubChem CID 88907679) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine.

Molecular Properties

Compound Name1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine
PubChem CID88907679
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC)C1=C(C)C=CC(C)C1
InChIInChI=1S/C12H19N/c1-4-5-12(13)11-8-9(2)6-7-10(11)3/h6-7,9,13H,4-5,8H2,1-3H3/b13-12+
InChIKeyPILAWHFPFCXYTG-OUKQBFOZSA-N
XLogP3.72
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine?
The IUPAC name of 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine (CID 88907679) is 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine.
What is the SMILES notation for 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine?
The canonical SMILES for 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine is [H]/N=C(\CCC)C1=C(C)C=CC(C)C1.
What is the InChIKey of 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine?
The InChIKey is PILAWHFPFCXYTG-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H19N/c1-4-5-12(13)11-8-9(2)6-7-10(11)3/h6-7,9,13H,4-5,8H2,1-3H3/b13-12+.
What are the key properties of 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine?
1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine has a molecular weight of 177.29 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine is sourced from PubChem (CID 88907679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).