4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine

C11H21N3 — CID 143629749

IUPAC4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine
SMILESCC.CN.[H]/N=C1\C=C(C)C(C)=C\C1=N/[H]
InChIInChI=1S/C8H10N2.C2H6.CH5N/c1-5-3-7(9)8(10)4-6(5)2;2*1-2/h3-4,9-10H,1-2H3;1-2H3;2H2,1H3/b9-7+,10-8+;;
InChIKeyGEFIYVLRZSLWOK-QZKABRJGSA-N
MW195.31 g/mol
LogP2.53
Rot. Bonds

About 4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine

4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine (PubChem CID 143629749) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine.

Molecular Properties

Compound Name4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine
PubChem CID143629749
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine
SMILESCC.CN.[H]/N=C1\C=C(C)C(C)=C\C1=N/[H]
InChIInChI=1S/C8H10N2.C2H6.CH5N/c1-5-3-7(9)8(10)4-6(5)2;2*1-2/h3-4,9-10H,1-2H3;1-2H3;2H2,1H3/b9-7+,10-8+;;
InChIKeyGEFIYVLRZSLWOK-QZKABRJGSA-N
XLogP2.53
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.53
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

2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine
CID 23467541
4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
CID 12447
4-methylcyclohex-3-ene-1,2-diimine
CID 143507678
6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine
CID 91437087
(2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine
CID 143058011
(3,4-diiminocyclohexa-1,5-dien-1-yl)methanol
CID 145492707
4-[(4-amino-3-methylphenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline;hydrochloride
CID 14454445
(6E)-6-ethylidene-5-fluoro-3-methylcyclohexa-2,4-dien-1-imine
CID 144524442
(4E)-4-(4-imino-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-imine
CID 11665908
ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine
CID 145307710
3,4-dimethylcyclobut-3-ene-1,2-diimine
CID 89256596
3-imino-4,6-dimethylidenecyclohexen-1-amine
CID 102013794

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine?
The IUPAC name of 4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine (CID 143629749) is 4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine.
What is the SMILES notation for 4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine?
The canonical SMILES for 4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine is CC.CN.[H]/N=C1\C=C(C)C(C)=C\C1=N/[H].
What is the InChIKey of 4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine?
The InChIKey is GEFIYVLRZSLWOK-QZKABRJGSA-N. The full InChI is InChI=1S/C8H10N2.C2H6.CH5N/c1-5-3-7(9)8(10)4-6(5)2;2*1-2/h3-4,9-10H,1-2H3;1-2H3;2H2,1H3/b9-7+,10-8+;;.
What are the key properties of 4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine?
4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine has a molecular weight of 195.31 g/mol, XLogP of 2.53, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine is sourced from PubChem (CID 143629749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).