ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine

C9H17N — CID 143002434

IUPACethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine
SMILESC=C(C)/C=C\N=C\C.CC
InChIInChI=1S/C7H11N.C2H6/c1-4-8-6-5-7(2)3;1-2/h4-6H,2H2,1,3H3;1-2H3/b6-5-,8-4+;
InChIKeyXDRRONRPHACZOD-KCWJKURDSA-N
MW139.24 g/mol
LogP3.19
Rot. Bonds2

About ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine

ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine (PubChem CID 143002434) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound Nameethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine
PubChem CID143002434
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Nameethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine
SMILESC=C(C)/C=C\N=C\C.CC
InChIInChI=1S/C7H11N.C2H6/c1-4-8-6-5-7(2)3;1-2/h4-6H,2H2,1,3H3;1-2H3/b6-5-,8-4+;
InChIKeyXDRRONRPHACZOD-KCWJKURDSA-N
XLogP3.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4E)-5-(dimethylamino)-3-methyl-2,4-pentadienylidene]bis(methyl)azanium
CID 2046519
2-fluoro-N-[(1Z)-3-methylidenepenta-1,4-dienyl]ethanimine
CID 123607072
N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-enimidoyl fluoride
CID 155133424
[5-(Dimethylamino)-3-[2-(dimethylamino)ethenyl]penta-2,4-dienylidene]-dimethylazanium
CID 498425
N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]ethanimine
CID 142182118
[(4E)-5-(dimethylamino)-3-[(E)-2-(dimethylamino)vinyl]penta-2,4-dienylidene]-dimethyl-ammonium
CID 5935493
N-[(E)-3-methylbut-1-enyl]ethanimine
CID 14792735
2-methyl-N-[(E)-3-methylbut-1-enyl]propan-1-imine
CID 22086823
N-but-1-enylbutan-1-imine
CID 53833808
N-pent-1-enylpentan-1-imine
CID 53963202
ethane;3H-pyrrole
CID 54050481
ethane;3H-pyrrole
CID 54102107

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine?
The IUPAC name of ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine (CID 143002434) is ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine.
What is the SMILES notation for ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine?
The canonical SMILES for ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine is C=C(C)/C=C\N=C\C.CC.
What is the InChIKey of ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine?
The InChIKey is XDRRONRPHACZOD-KCWJKURDSA-N. The full InChI is InChI=1S/C7H11N.C2H6/c1-4-8-6-5-7(2)3;1-2/h4-6H,2H2,1,3H3;1-2H3/b6-5-,8-4+;.
What are the key properties of ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine?
ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine has a molecular weight of 139.24 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 143002434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).