N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine

C14H21N — CID 67968391

IUPACN-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine
SMILESC=C/C=N/C1=C(CC)C(C)(C)CC=C1C
InChIInChI=1S/C14H21N/c1-6-10-15-13-11(3)8-9-14(4,5)12(13)7-2/h6,8,10H,1,7,9H2,2-5H3/b15-10+
InChIKeyUDOQBGIZRRXEBH-XNTDXEJSSA-N
MW203.33 g/mol
LogP4.28
Rot. Bonds3

About N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine

N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine (PubChem CID 67968391) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine.

Molecular Properties

Compound NameN-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine
PubChem CID67968391
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC NameN-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine
SMILESC=C/C=N/C1=C(CC)C(C)(C)CC=C1C
InChIInChI=1S/C14H21N/c1-6-10-15-13-11(3)8-9-14(4,5)12(13)7-2/h6,8,10H,1,7,9H2,2-5H3/b15-10+
InChIKeyUDOQBGIZRRXEBH-XNTDXEJSSA-N
XLogP4.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-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 N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine?
The IUPAC name of N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine (CID 67968391) is N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine.
What is the SMILES notation for N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine?
The canonical SMILES for N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine is C=C/C=N/C1=C(CC)C(C)(C)CC=C1C.
What is the InChIKey of N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine?
The InChIKey is UDOQBGIZRRXEBH-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H21N/c1-6-10-15-13-11(3)8-9-14(4,5)12(13)7-2/h6,8,10H,1,7,9H2,2-5H3/b15-10+.
What are the key properties of N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine?
N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine has a molecular weight of 203.33 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine is sourced from PubChem (CID 67968391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).