ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne

C13H27N — CID 142054609

IUPACethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne
SMILESC#CC.CC.CC.CC/C=C\C=N\C
InChIInChI=1S/C6H11N.C3H4.2C2H6/c1-3-4-5-6-7-2;1-3-2;2*1-2/h4-6H,3H2,1-2H3;1H,2H3;2*1-2H3/b5-4-,7-6+;;;
InChIKeyQHIQJXDLLXCUMC-FVBVDTLBSA-N
MW197.37 g/mol
LogP4.35
Rot. Bonds2

About ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne

ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne (PubChem CID 142054609) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne.

Molecular Properties

Compound Nameethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne
PubChem CID142054609
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Nameethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne
SMILESC#CC.CC.CC.CC/C=C\C=N\C
InChIInChI=1S/C6H11N.C3H4.2C2H6/c1-3-4-5-6-7-2;1-3-2;2*1-2/h4-6H,3H2,1-2H3;1H,2H3;2*1-2H3/b5-4-,7-6+;;;
InChIKeyQHIQJXDLLXCUMC-FVBVDTLBSA-N
XLogP4.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne?
The IUPAC name of ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne (CID 142054609) is ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne.
What is the SMILES notation for ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne?
The canonical SMILES for ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne is C#CC.CC.CC.CC/C=C\C=N\C.
What is the InChIKey of ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne?
The InChIKey is QHIQJXDLLXCUMC-FVBVDTLBSA-N. The full InChI is InChI=1S/C6H11N.C3H4.2C2H6/c1-3-4-5-6-7-2;1-3-2;2*1-2/h4-6H,3H2,1-2H3;1H,2H3;2*1-2H3/b5-4-,7-6+;;;.
What are the key properties of ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne?
ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne has a molecular weight of 197.37 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-methylpent-2-en-1-imine;prop-1-yne is sourced from PubChem (CID 142054609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).