3-methylideneheptan-2-imine

C8H15N — CID 142400940

IUPAC3-methylideneheptan-2-imine
SMILES[H]/N=C(\C)C(=C)CCCC
InChIInChI=1S/C8H15N/c1-4-5-6-7(2)8(3)9/h9H,2,4-6H2,1,3H3/b9-8+
InChIKeyDPUQABDXKDKUHW-CMDGGOBGSA-N
MW125.21 g/mol
LogP2.77
Rot. Bonds4

About 3-methylideneheptan-2-imine

3-methylideneheptan-2-imine (PubChem CID 142400940) has the molecular formula C8H15N and a molecular weight of 125.21 g/mol. Its IUPAC name is 3-methylideneheptan-2-imine.

Molecular Properties

Compound Name3-methylideneheptan-2-imine
PubChem CID142400940
Molecular FormulaC8H15N
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC Name3-methylideneheptan-2-imine
SMILES[H]/N=C(\C)C(=C)CCCC
InChIInChI=1S/C8H15N/c1-4-5-6-7(2)8(3)9/h9H,2,4-6H2,1,3H3/b9-8+
InChIKeyDPUQABDXKDKUHW-CMDGGOBGSA-N
XLogP2.77
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylideneheptan-2-imine?
The IUPAC name of 3-methylideneheptan-2-imine (CID 142400940) is 3-methylideneheptan-2-imine.
What is the SMILES notation for 3-methylideneheptan-2-imine?
The canonical SMILES for 3-methylideneheptan-2-imine is [H]/N=C(\C)C(=C)CCCC.
What is the InChIKey of 3-methylideneheptan-2-imine?
The InChIKey is DPUQABDXKDKUHW-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H15N/c1-4-5-6-7(2)8(3)9/h9H,2,4-6H2,1,3H3/b9-8+.
What are the key properties of 3-methylideneheptan-2-imine?
3-methylideneheptan-2-imine has a molecular weight of 125.21 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneheptan-2-imine is sourced from PubChem (CID 142400940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).