ethane;N-(3-methylbut-3-enyl)methanimine

C8H17N — CID 177207811

IUPACethane;N-(3-methylbut-3-enyl)methanimine
SMILESC=NCCC(=C)C.CC
InChIInChI=1S/C6H11N.C2H6/c1-6(2)4-5-7-3;1-2/h1,3-5H2,2H3;1-2H3
InChIKeyZACRUJFEWRXXHF-UHFFFAOYSA-N
MW127.23 g/mol
LogP2.68
Rot. Bonds3

About ethane;N-(3-methylbut-3-enyl)methanimine

ethane;N-(3-methylbut-3-enyl)methanimine (PubChem CID 177207811) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is ethane;N-(3-methylbut-3-enyl)methanimine.

Molecular Properties

Compound Nameethane;N-(3-methylbut-3-enyl)methanimine
PubChem CID177207811
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Nameethane;N-(3-methylbut-3-enyl)methanimine
SMILESC=NCCC(=C)C.CC
InChIInChI=1S/C6H11N.C2H6/c1-6(2)4-5-7-3;1-2/h1,3-5H2,2H3;1-2H3
InChIKeyZACRUJFEWRXXHF-UHFFFAOYSA-N
XLogP2.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 52.68
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'}

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Related Compounds

N-(2-methylidenebutyl)methanimine
CID 123175478
Ethane;4-methylidene-2,3-dihydropyrrole
CID 123208549
N-(3-methylbut-3-enyl)methanimine
CID 123733978
N-(2,2,3-trimethylbut-3-enyl)methanimine
CID 126748000
ethane;N-[(Z)-2-methylbut-1-enyl]methanimine
CID 142314232
N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]methanimine;ethane
CID 143140969
N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]methanimine;ethane
CID 144826241
ethane;2-methylbut-1-ene;N-methylethanimine
CID 145124477
N-(3-methylidenepentyl)methanimine
CID 148822396
N-(2,3-dimethylbut-3-enyl)methanimine
CID 148823197
ethane;N-[(Z)-2-ethylpent-2-enyl]methanimine
CID 162726986

Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-methylbut-3-enyl)methanimine?
The IUPAC name of ethane;N-(3-methylbut-3-enyl)methanimine (CID 177207811) is ethane;N-(3-methylbut-3-enyl)methanimine.
What is the SMILES notation for ethane;N-(3-methylbut-3-enyl)methanimine?
The canonical SMILES for ethane;N-(3-methylbut-3-enyl)methanimine is C=NCCC(=C)C.CC.
What is the InChIKey of ethane;N-(3-methylbut-3-enyl)methanimine?
The InChIKey is ZACRUJFEWRXXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C2H6/c1-6(2)4-5-7-3;1-2/h1,3-5H2,2H3;1-2H3.
What are the key properties of ethane;N-(3-methylbut-3-enyl)methanimine?
ethane;N-(3-methylbut-3-enyl)methanimine has a molecular weight of 127.23 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-methylbut-3-enyl)methanimine is sourced from PubChem (CID 177207811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).