1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine

C13H20N2 — CID 123154836

IUPAC1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine
SMILESC=C(/N=C/C(C)=N/C)C(C)=CC=C(C)C
InChIInChI=1S/C13H20N2/c1-10(2)7-8-11(3)13(5)15-9-12(4)14-6/h7-9H,5H2,1-4,6H3/b11-8?,14-12+,15-9+
InChIKeyBYYYYUAWULBOGB-AZEZYXNOSA-N
MW204.32 g/mol
LogP3.57
Rot. Bonds4

About 1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine

1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine (PubChem CID 123154836) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine.

Molecular Properties

Compound Name1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine
PubChem CID123154836
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine
SMILESC=C(/N=C/C(C)=N/C)C(C)=CC=C(C)C
InChIInChI=1S/C13H20N2/c1-10(2)7-8-11(3)13(5)15-9-12(4)14-6/h7-9H,5H2,1-4,6H3/b11-8?,14-12+,15-9+
InChIKeyBYYYYUAWULBOGB-AZEZYXNOSA-N
XLogP3.57
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-2-ethenyl-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]hexa-2,4-dien-1-imine
CID 144102729
N-[(2Z,4E)-4-ethylhexa-2,4-dien-3-yl]propan-1-imine
CID 89881302
N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine
CID 90070795
N-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]propan-1-imine
CID 90734347
N-[(3Z)-3-[(methylideneamino)methyl]penta-1,3-dien-2-yl]ethanimine
CID 90886674
N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine
CID 90973145
2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine
CID 91190312
N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine
CID 91216682
N-[(2E)-4-methylidenehepta-2,5-dien-2-yl]propan-1-imine
CID 91227008
N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylpent-2-en-1-imine
CID 91416209
N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine
CID 91451392
N-(3-methylpenta-1,3-dien-2-yl)ethanimine
CID 91483413

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine?
The IUPAC name of 1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine (CID 123154836) is 1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine.
What is the SMILES notation for 1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine?
The canonical SMILES for 1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine is C=C(/N=C/C(C)=N/C)C(C)=CC=C(C)C.
What is the InChIKey of 1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine?
The InChIKey is BYYYYUAWULBOGB-AZEZYXNOSA-N. The full InChI is InChI=1S/C13H20N2/c1-10(2)7-8-11(3)13(5)15-9-12(4)14-6/h7-9H,5H2,1-4,6H3/b11-8?,14-12+,15-9+.
What are the key properties of 1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine?
1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine has a molecular weight of 204.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,6-dimethylhepta-1,3,5-trien-2-yl)-2-N-methylpropane-1,2-diimine is sourced from PubChem (CID 123154836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).