N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine

C12H19N — CID 123970339

IUPACN-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine
SMILESCC/C=N/C1=CC(CC)CC=C1C
InChIInChI=1S/C12H19N/c1-4-8-13-12-9-11(5-2)7-6-10(12)3/h6,8-9,11H,4-5,7H2,1-3H3/b13-8+
InChIKeyQTFNEDZLBJJXRZ-MDWZMJQESA-N
MW177.29 g/mol
LogP3.73
Rot. Bonds3

About N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine

N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine (PubChem CID 123970339) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine.

Molecular Properties

Compound NameN-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine
PubChem CID123970339
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC NameN-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine
SMILESCC/C=N/C1=CC(CC)CC=C1C
InChIInChI=1S/C12H19N/c1-4-8-13-12-9-11(5-2)7-6-10(12)3/h6,8-9,11H,4-5,7H2,1-3H3/b13-8+
InChIKeyQTFNEDZLBJJXRZ-MDWZMJQESA-N
XLogP3.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-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

Related Compounds

4,7-di(propan-2-yl)-3H-azepine
CID 11819584
3-Butan-2-ylcyclopenta[b]pyrrole
CID 21095605
N-(6-propylidenecyclohexa-1,3-dien-1-yl)propan-1-imine
CID 53831115
4-Ethyl-6-methyl-3,4-dihydropyridine
CID 57076451
5-(3-methylbut-1-en-2-yl)-3H-pyrrole
CID 59657423
2-(2-Ethylbutylidene)pyrrole
CID 67602316
N-(6-methylcyclohexa-1,5-dien-1-yl)ethanimine
CID 68266833
(4S)-1,4-dimethyl-4,4a-dihydroisoquinoline
CID 68330512
(2E,3Z)-3-[(2,4-dimethylcyclobutyl)methylidene]-2-ethylidenepyridine
CID 71206431
(4Z)-N,5-dimethyl-2-prop-2-enylhepta-4,6-dien-1-imine
CID 87160355
(5Z,6E)-6-ethylidene-5-prop-2-enylidene-3,4-dihydropyridine
CID 89200020
6-ethenyl-5-[(Z)-prop-1-enyl]-3,4-dihydropyridine
CID 89227123

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine?
The IUPAC name of N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine (CID 123970339) is N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine.
What is the SMILES notation for N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine?
The canonical SMILES for N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine is CC/C=N/C1=CC(CC)CC=C1C.
What is the InChIKey of N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine?
The InChIKey is QTFNEDZLBJJXRZ-MDWZMJQESA-N. The full InChI is InChI=1S/C12H19N/c1-4-8-13-12-9-11(5-2)7-6-10(12)3/h6,8-9,11H,4-5,7H2,1-3H3/b13-8+.
What are the key properties of N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine?
N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine has a molecular weight of 177.29 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-methylcyclohexa-1,5-dien-1-yl)propan-1-imine is sourced from PubChem (CID 123970339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).