2-propan-2-ylidenehexan-1-imine

C9H17N — CID 123936477

IUPAC2-propan-2-ylidenehexan-1-imine
SMILES[H]/N=C/C(CCCC)=C(C)C
InChIInChI=1S/C9H17N/c1-4-5-6-9(7-10)8(2)3/h7,10H,4-6H2,1-3H3/b10-7+
InChIKeyFWCTUUYKLZDXOI-JXMROGBWSA-N
MW139.24 g/mol
LogP3.16
Rot. Bonds4

About 2-propan-2-ylidenehexan-1-imine

2-propan-2-ylidenehexan-1-imine (PubChem CID 123936477) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 2-propan-2-ylidenehexan-1-imine.

Molecular Properties

Compound Name2-propan-2-ylidenehexan-1-imine
PubChem CID123936477
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name2-propan-2-ylidenehexan-1-imine
SMILES[H]/N=C/C(CCCC)=C(C)C
InChIInChI=1S/C9H17N/c1-4-5-6-9(7-10)8(2)3/h7,10H,4-6H2,1-3H3/b10-7+
InChIKeyFWCTUUYKLZDXOI-JXMROGBWSA-N
XLogP3.16
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 53.16
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 2-propan-2-ylidenehexan-1-imine?
The IUPAC name of 2-propan-2-ylidenehexan-1-imine (CID 123936477) is 2-propan-2-ylidenehexan-1-imine.
What is the SMILES notation for 2-propan-2-ylidenehexan-1-imine?
The canonical SMILES for 2-propan-2-ylidenehexan-1-imine is [H]/N=C/C(CCCC)=C(C)C.
What is the InChIKey of 2-propan-2-ylidenehexan-1-imine?
The InChIKey is FWCTUUYKLZDXOI-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17N/c1-4-5-6-9(7-10)8(2)3/h7,10H,4-6H2,1-3H3/b10-7+.
What are the key properties of 2-propan-2-ylidenehexan-1-imine?
2-propan-2-ylidenehexan-1-imine has a molecular weight of 139.24 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylidenehexan-1-imine is sourced from PubChem (CID 123936477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).