N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine

C13H19N — CID 123819530

IUPACN-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine
SMILESC=C(C)C=CC(/N=C/C(=C)C)=C(C)C
InChIInChI=1S/C13H19N/c1-10(2)7-8-13(12(5)6)14-9-11(3)4/h7-9H,1,3H2,2,4-6H3/b8-7?,14-9+
InChIKeyXGXPQQDIZXRVLU-KTDKGUAOSA-N
MW189.30 g/mol
LogP4.06
Rot. Bonds4

About N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine

N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine (PubChem CID 123819530) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine.

Molecular Properties

Compound NameN-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine
PubChem CID123819530
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC NameN-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine
SMILESC=C(C)C=CC(/N=C/C(=C)C)=C(C)C
InChIInChI=1S/C13H19N/c1-10(2)7-8-13(12(5)6)14-9-11(3)4/h7-9H,1,3H2,2,4-6H3/b8-7?,14-9+
InChIKeyXGXPQQDIZXRVLU-KTDKGUAOSA-N
XLogP4.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2E,4Z)-N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-imine
CID 144102746
(2Z)-2-(1-fluoroprop-2-enylidene)-3-methylidenepyridine
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N-[(4Z)-6-fluoro-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylprop-2-en-1-imine
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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine?
The IUPAC name of N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine (CID 123819530) is N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine.
What is the SMILES notation for N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine?
The canonical SMILES for N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine is C=C(C)C=CC(/N=C/C(=C)C)=C(C)C.
What is the InChIKey of N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine?
The InChIKey is XGXPQQDIZXRVLU-KTDKGUAOSA-N. The full InChI is InChI=1S/C13H19N/c1-10(2)7-8-13(12(5)6)14-9-11(3)4/h7-9H,1,3H2,2,4-6H3/b8-7?,14-9+.
What are the key properties of N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine?
N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine has a molecular weight of 189.30 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine is sourced from PubChem (CID 123819530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).