ethane;4-methylpent-4-en-2-imine

C8H17N — CID 169233653

IUPACethane;4-methylpent-4-en-2-imine
SMILESCC.[H]/N=C(\C)CC(=C)C
InChIInChI=1S/C6H11N.C2H6/c1-5(2)4-6(3)7;1-2/h7H,1,4H2,2-3H3;1-2H3/b7-6+;
InChIKeyBFMPEDISBUNJKE-UHDJGPCESA-N
MW127.23 g/mol
LogP3.02
Rot. Bonds2

About ethane;4-methylpent-4-en-2-imine

ethane;4-methylpent-4-en-2-imine (PubChem CID 169233653) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is ethane;4-methylpent-4-en-2-imine.

Molecular Properties

Compound Nameethane;4-methylpent-4-en-2-imine
PubChem CID169233653
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Nameethane;4-methylpent-4-en-2-imine
SMILESCC.[H]/N=C(\C)CC(=C)C
InChIInChI=1S/C6H11N.C2H6/c1-5(2)4-6(3)7;1-2/h7H,1,4H2,2-3H3;1-2H3/b7-6+;
InChIKeyBFMPEDISBUNJKE-UHDJGPCESA-N
XLogP3.02
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 53.02
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 ethane;4-methylpent-4-en-2-imine?
The IUPAC name of ethane;4-methylpent-4-en-2-imine (CID 169233653) is ethane;4-methylpent-4-en-2-imine.
What is the SMILES notation for ethane;4-methylpent-4-en-2-imine?
The canonical SMILES for ethane;4-methylpent-4-en-2-imine is CC.[H]/N=C(\C)CC(=C)C.
What is the InChIKey of ethane;4-methylpent-4-en-2-imine?
The InChIKey is BFMPEDISBUNJKE-UHDJGPCESA-N. The full InChI is InChI=1S/C6H11N.C2H6/c1-5(2)4-6(3)7;1-2/h7H,1,4H2,2-3H3;1-2H3/b7-6+;.
What are the key properties of ethane;4-methylpent-4-en-2-imine?
ethane;4-methylpent-4-en-2-imine has a molecular weight of 127.23 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylpent-4-en-2-imine is sourced from PubChem (CID 169233653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).