ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne

C13H27N — CID 177154262

IUPACethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne
SMILESC#CC.C/C=C\C(C)=N\C.CC.CC
InChIInChI=1S/C6H11N.C3H4.2C2H6/c1-4-5-6(2)7-3;1-3-2;2*1-2/h4-5H,1-3H3;1H,2H3;2*1-2H3/b5-4-,7-6+;;;
InChIKeyKHRHSUXZXCMALI-FVBVDTLBSA-N
MW197.37 g/mol
LogP4.35
Rot. Bonds1

About ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne

ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne (PubChem CID 177154262) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne.

Molecular Properties

Compound Nameethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne
PubChem CID177154262
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Nameethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne
SMILESC#CC.C/C=C\C(C)=N\C.CC.CC
InChIInChI=1S/C6H11N.C3H4.2C2H6/c1-4-5-6(2)7-3;1-3-2;2*1-2/h4-5H,1-3H3;1H,2H3;2*1-2H3/b5-4-,7-6+;;;
InChIKeyKHRHSUXZXCMALI-FVBVDTLBSA-N
XLogP4.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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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Related Compounds

prop-1-yne;(Z)-1,1,1-trifluoro-N-methylpent-3-en-2-imine
CID 142439236
N-methylpent-3-en-2-imine
CID 15325554
(Z)-N-methylpent-3-en-2-imine
CID 59451924
(E)-N-methylpent-3-en-2-imine
CID 59927792
(Z)-N-methylhex-3-en-2-imine
CID 88993764
6-Prop-1-ynyl-2,3-dihydropyridine
CID 89208641
ethyl-[(5Z)-hepta-2,5-dien-4-ylidene]-methylazanium
CID 89961014
(Z)-N-ethyl-5-methylhex-3-en-2-imine
CID 90713903
(E)-N,4-dimethylhex-3-en-5-yn-2-imine
CID 91053481
N-methylocta-1,2,5-trien-4-imine
CID 91100685
N-propylhept-4-en-3-imine
CID 91309689
6-Ethynyl-2-methyl-2,3-dihydropyridine
CID 122666715

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne?
The IUPAC name of ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne (CID 177154262) is ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne.
What is the SMILES notation for ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne?
The canonical SMILES for ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne is C#CC.C/C=C\C(C)=N\C.CC.CC.
What is the InChIKey of ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne?
The InChIKey is KHRHSUXZXCMALI-FVBVDTLBSA-N. The full InChI is InChI=1S/C6H11N.C3H4.2C2H6/c1-4-5-6(2)7-3;1-3-2;2*1-2/h4-5H,1-3H3;1H,2H3;2*1-2H3/b5-4-,7-6+;;;.
What are the key properties of ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne?
ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne has a molecular weight of 197.37 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne is sourced from PubChem (CID 177154262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).