3-methylhepta-3,6-dien-2-imine

C8H13N — CID 123273967

IUPAC3-methylhepta-3,6-dien-2-imine
SMILES[H]/N=C(\C)C(C)=CCC=C
InChIInChI=1S/C8H13N/c1-4-5-6-7(2)8(3)9/h4,6,9H,1,5H2,2-3H3/b7-6?,9-8+
InChIKeyDZOOHEHSCXWEIA-ANYPYVPJSA-N
MW123.20 g/mol
LogP2.55
Rot. Bonds3

About 3-methylhepta-3,6-dien-2-imine

3-methylhepta-3,6-dien-2-imine (PubChem CID 123273967) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3-methylhepta-3,6-dien-2-imine.

Molecular Properties

Compound Name3-methylhepta-3,6-dien-2-imine
PubChem CID123273967
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3-methylhepta-3,6-dien-2-imine
SMILES[H]/N=C(\C)C(C)=CCC=C
InChIInChI=1S/C8H13N/c1-4-5-6-7(2)8(3)9/h4,6,9H,1,5H2,2-3H3/b7-6?,9-8+
InChIKeyDZOOHEHSCXWEIA-ANYPYVPJSA-N
XLogP2.55
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylhepta-3,6-dien-2-imine?
The IUPAC name of 3-methylhepta-3,6-dien-2-imine (CID 123273967) is 3-methylhepta-3,6-dien-2-imine.
What is the SMILES notation for 3-methylhepta-3,6-dien-2-imine?
The canonical SMILES for 3-methylhepta-3,6-dien-2-imine is [H]/N=C(\C)C(C)=CCC=C.
What is the InChIKey of 3-methylhepta-3,6-dien-2-imine?
The InChIKey is DZOOHEHSCXWEIA-ANYPYVPJSA-N. The full InChI is InChI=1S/C8H13N/c1-4-5-6-7(2)8(3)9/h4,6,9H,1,5H2,2-3H3/b7-6?,9-8+.
What are the key properties of 3-methylhepta-3,6-dien-2-imine?
3-methylhepta-3,6-dien-2-imine has a molecular weight of 123.20 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhepta-3,6-dien-2-imine is sourced from PubChem (CID 123273967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).