1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine

C12H21N3 — CID 167207239

IUPAC1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine
SMILESC=C(N)N/C(C)=C(C)/C(C/C=C\C)=N/C
InChIInChI=1S/C12H21N3/c1-6-7-8-12(14-5)9(2)10(3)15-11(4)13/h6-7,15H,4,8,13H2,1-3,5H3/b7-6-,10-9+,14-12+
InChIKeyPSAWIJLBICLGTM-LUBVNABGSA-N
MW207.32 g/mol
LogP2.34
Rot. Bonds5

About 1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine

1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine (PubChem CID 167207239) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine
PubChem CID167207239
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine
SMILESC=C(N)N/C(C)=C(C)/C(C/C=C\C)=N/C
InChIInChI=1S/C12H21N3/c1-6-7-8-12(14-5)9(2)10(3)15-11(4)13/h6-7,15H,4,8,13H2,1-3,5H3/b7-6-,10-9+,14-12+
InChIKeyPSAWIJLBICLGTM-LUBVNABGSA-N
XLogP2.34
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine with MolForge

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Related Compounds

(Z)-4-(1-aminoethenylamino)-3-methylpent-3-en-2-one
CID 145026406
(4E)-2-methylhexa-1,4-diene
CID 5367524
(E)-pent-3-enethioamide
CID 15307430
(7Z)-N,2-dimethyl-5-methylidenenona-2,7-dien-4-imine
CID 143316591
(3E,6Z)-2,4-difluoro-3-methylocta-1,3,6-triene
CID 143057094
acetylene;ethane;(2Z,6Z)-5-methylidenenona-2,6-diene
CID 143840325
3-methyliminobut-1-en-2-amine
CID 142085830
(Z)-2-N-(1-aminoethenyl)prop-1-ene-1,2-diamine
CID 146561035
(E)-2-methylidenehex-4-en-1-ol
CID 15564150
(1E,3Z)-3-(1-aminoethenyl)-2-(prop-1-en-2-ylamino)penta-1,3-diene-1-thiol
CID 89134882
4,5,6,7-tetramethylundeca-2,4,6,9-tetraene
CID 123835298
(E)-N-prop-1-en-2-ylbut-2-en-1-amine
CID 148701654

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine?
The IUPAC name of 1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine (CID 167207239) is 1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine?
The canonical SMILES for 1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine is C=C(N)N/C(C)=C(C)/C(C/C=C\C)=N/C.
What is the InChIKey of 1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine?
The InChIKey is PSAWIJLBICLGTM-LUBVNABGSA-N. The full InChI is InChI=1S/C12H21N3/c1-6-7-8-12(14-5)9(2)10(3)15-11(4)13/h6-7,15H,4,8,13H2,1-3,5H3/b7-6-,10-9+,14-12+.
What are the key properties of 1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine?
1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine has a molecular weight of 207.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(2E,6Z)-3-methyl-4-methyliminoocta-2,6-dien-2-yl]ethene-1,1-diamine is sourced from PubChem (CID 167207239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).