5-methyl-2-pentylcyclohexa-2,5-dien-1-imine

C12H19N — CID 138511974

IUPAC5-methyl-2-pentylcyclohexa-2,5-dien-1-imine
SMILES[H]/N=C1\C=C(C)CC=C1CCCCC
InChIInChI=1S/C12H19N/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h8-9,13H,3-7H2,1-2H3/b13-12+
InChIKeyJSIFTUSQYUAOCB-OUKQBFOZSA-N
MW177.29 g/mol
LogP3.86
Rot. Bonds4

About 5-methyl-2-pentylcyclohexa-2,5-dien-1-imine

5-methyl-2-pentylcyclohexa-2,5-dien-1-imine (PubChem CID 138511974) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 5-methyl-2-pentylcyclohexa-2,5-dien-1-imine.

Molecular Properties

Compound Name5-methyl-2-pentylcyclohexa-2,5-dien-1-imine
PubChem CID138511974
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name5-methyl-2-pentylcyclohexa-2,5-dien-1-imine
SMILES[H]/N=C1\C=C(C)CC=C1CCCCC
InChIInChI=1S/C12H19N/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h8-9,13H,3-7H2,1-2H3/b13-12+
InChIKeyJSIFTUSQYUAOCB-OUKQBFOZSA-N
XLogP3.86
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methyl-2-pentylcyclohexa-2,5-dien-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pentylcyclohexa-2,5-dien-1-imine?
The IUPAC name of 5-methyl-2-pentylcyclohexa-2,5-dien-1-imine (CID 138511974) is 5-methyl-2-pentylcyclohexa-2,5-dien-1-imine.
What is the SMILES notation for 5-methyl-2-pentylcyclohexa-2,5-dien-1-imine?
The canonical SMILES for 5-methyl-2-pentylcyclohexa-2,5-dien-1-imine is [H]/N=C1\C=C(C)CC=C1CCCCC.
What is the InChIKey of 5-methyl-2-pentylcyclohexa-2,5-dien-1-imine?
The InChIKey is JSIFTUSQYUAOCB-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H19N/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h8-9,13H,3-7H2,1-2H3/b13-12+.
What are the key properties of 5-methyl-2-pentylcyclohexa-2,5-dien-1-imine?
5-methyl-2-pentylcyclohexa-2,5-dien-1-imine has a molecular weight of 177.29 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pentylcyclohexa-2,5-dien-1-imine is sourced from PubChem (CID 138511974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).