ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne

C13H25N — CID 142054607

IUPACethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne
SMILESC#CC.CC.CCC/C=C/C/C=N/C
InChIInChI=1S/C8H15N.C3H4.C2H6/c1-3-4-5-6-7-8-9-2;1-3-2;1-2/h5-6,8H,3-4,7H2,1-2H3;1H,2H3;1-2H3/b6-5+,9-8+;;
InChIKeyGCNLHTUAXSRJSH-BCZJFJRWSA-N
MW195.35 g/mol
LogP4.10
Rot. Bonds4

About ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne

ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne (PubChem CID 142054607) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne.

Molecular Properties

Compound Nameethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne
PubChem CID142054607
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Nameethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne
SMILESC#CC.CC.CCC/C=C/C/C=N/C
InChIInChI=1S/C8H15N.C3H4.C2H6/c1-3-4-5-6-7-8-9-2;1-3-2;1-2/h5-6,8H,3-4,7H2,1-2H3;1H,2H3;1-2H3/b6-5+,9-8+;;
InChIKeyGCNLHTUAXSRJSH-BCZJFJRWSA-N
XLogP4.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne?
The IUPAC name of ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne (CID 142054607) is ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne.
What is the SMILES notation for ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne?
The canonical SMILES for ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne is C#CC.CC.CCC/C=C/C/C=N/C.
What is the InChIKey of ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne?
The InChIKey is GCNLHTUAXSRJSH-BCZJFJRWSA-N. The full InChI is InChI=1S/C8H15N.C3H4.C2H6/c1-3-4-5-6-7-8-9-2;1-3-2;1-2/h5-6,8H,3-4,7H2,1-2H3;1H,2H3;1-2H3/b6-5+,9-8+;;.
What are the key properties of ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne?
ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne has a molecular weight of 195.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-methylhept-3-en-1-imine;prop-1-yne is sourced from PubChem (CID 142054607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).