ethane;3-methylbut-3-en-2-imine

C9H21N — CID 178062567

IUPACethane;3-methylbut-3-en-2-imine
SMILESCC.CC.[H]/N=C(\C)C(=C)C
InChIInChI=1S/C5H9N.2C2H6/c1-4(2)5(3)6;2*1-2/h6H,1H2,2-3H3;2*1-2H3/b6-5+;;
InChIKeyYYPAJAMHMOGPBZ-TXOOBNKBSA-N
MW143.27 g/mol
LogP3.65
Rot. Bonds1

About ethane;3-methylbut-3-en-2-imine

ethane;3-methylbut-3-en-2-imine (PubChem CID 178062567) has the molecular formula C9H21N and a molecular weight of 143.27 g/mol. Its IUPAC name is ethane;3-methylbut-3-en-2-imine.

Molecular Properties

Compound Nameethane;3-methylbut-3-en-2-imine
PubChem CID178062567
Molecular FormulaC9H21N
Molecular Weight143.27 g/mol
Exact Mass143.17
IUPAC Nameethane;3-methylbut-3-en-2-imine
SMILESCC.CC.[H]/N=C(\C)C(=C)C
InChIInChI=1S/C5H9N.2C2H6/c1-4(2)5(3)6;2*1-2/h6H,1H2,2-3H3;2*1-2H3/b6-5+;;
InChIKeyYYPAJAMHMOGPBZ-TXOOBNKBSA-N
XLogP3.65
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Fluoro-3-methylbut-3-en-2-imine
CID 89411952
4-Fluoro-3-methylidenepentan-2-imine
CID 126481383
3-Methylbut-3-en-2-imine
CID 20732293
CID 58318985
CID 58318985
3-Methylidenepentan-2-imine
CID 91240774
3-Methylbut-3-en-2-imine
CID 91430163
2-Methylpenta-1,4-dien-3-imine
CID 91497636
3-Methylidenenonan-2-imine
CID 123359139
2-Methylpent-1-en-3-imine
CID 123696380
3-Methylidenehexan-2-imine
CID 123747424
5-Methylideneoctan-4-imine
CID 123917941
4-Methylideneoctan-3-imine
CID 123955982

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylbut-3-en-2-imine?
The IUPAC name of ethane;3-methylbut-3-en-2-imine (CID 178062567) is ethane;3-methylbut-3-en-2-imine.
What is the SMILES notation for ethane;3-methylbut-3-en-2-imine?
The canonical SMILES for ethane;3-methylbut-3-en-2-imine is CC.CC.[H]/N=C(\C)C(=C)C.
What is the InChIKey of ethane;3-methylbut-3-en-2-imine?
The InChIKey is YYPAJAMHMOGPBZ-TXOOBNKBSA-N. The full InChI is InChI=1S/C5H9N.2C2H6/c1-4(2)5(3)6;2*1-2/h6H,1H2,2-3H3;2*1-2H3/b6-5+;;.
What are the key properties of ethane;3-methylbut-3-en-2-imine?
ethane;3-methylbut-3-en-2-imine has a molecular weight of 143.27 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylbut-3-en-2-imine is sourced from PubChem (CID 178062567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).