1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine

C8H11N3 — CID 142433052

IUPAC1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine
SMILES[H]/N=C1\C=CC(C(C)N)=C\C1=N/[H]
InChIInChI=1S/C8H11N3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-5,10-11H,9H2,1H3/b10-7+,11-8+
InChIKeyIMRKZRLMTUIOCR-AMMQDNIMSA-N
MW149.20 g/mol
LogP0.87
Rot. Bonds1

About 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine

1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine (PubChem CID 142433052) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine.

Molecular Properties

Compound Name1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine
PubChem CID142433052
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine
SMILES[H]/N=C1\C=CC(C(C)N)=C\C1=N/[H]
InChIInChI=1S/C8H11N3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-5,10-11H,9H2,1H3/b10-7+,11-8+
InChIKeyIMRKZRLMTUIOCR-AMMQDNIMSA-N
XLogP0.87
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Aminodiazobenzene
CID 87840810
4-Diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine
CID 18183674
4-Diazo-2,3-diethylcyclohexa-2,5-dien-1-amine
CID 20209398
ZINC;4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;dichloride
CID 20225622
4-Diazo-2-ethylcyclohexa-2,5-dien-1-amine
CID 21829809
7-Methyl-1,7a-dihydro-2,1,3-benzothiadiazole
CID 59715876
4-Ethylcyclohexa-3,5-diene-1,2-diimine
CID 68028388
1-[(6-Methylidenecyclohexa-2,4-dien-1-ylidene)amino]ethanamine
CID 68342709
2H-indol-2-ylmethanamine
CID 70469468
(6Z)-6-(2-iminoethylidene)cyclohexa-2,4-dien-1-imine
CID 88409253
2-[(E)-but-2-enimidoyl]cyclohexa-2,4-dien-1-amine
CID 88976714
(2R,3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine
CID 89074092

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine?
The IUPAC name of 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine (CID 142433052) is 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine.
What is the SMILES notation for 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine?
The canonical SMILES for 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine is [H]/N=C1\C=CC(C(C)N)=C\C1=N/[H].
What is the InChIKey of 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine?
The InChIKey is IMRKZRLMTUIOCR-AMMQDNIMSA-N. The full InChI is InChI=1S/C8H11N3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-5,10-11H,9H2,1H3/b10-7+,11-8+.
What are the key properties of 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine?
1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine has a molecular weight of 149.20 g/mol, XLogP of 0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethanamine is sourced from PubChem (CID 142433052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).