N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane

C12H21N — CID 163393614

IUPACN-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane
SMILESC=C/C=C\N=C(/C=C)C(C)C.CC
InChIInChI=1S/C10H15N.C2H6/c1-5-7-8-11-10(6-2)9(3)4;1-2/h5-9H,1-2H2,3-4H3;1-2H3/b8-7-,11-10+;
InChIKeyORXOOMGDGHDZKZ-NSXGYBNXSA-N
MW179.31 g/mol
LogP4.00
Rot. Bonds4

About N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane

N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane (PubChem CID 163393614) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane
PubChem CID163393614
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane
SMILESC=C/C=C\N=C(/C=C)C(C)C.CC
InChIInChI=1S/C10H15N.C2H6/c1-5-7-8-11-10(6-2)9(3)4;1-2/h5-9H,1-2H2,3-4H3;1-2H3/b8-7-,11-10+;
InChIKeyORXOOMGDGHDZKZ-NSXGYBNXSA-N
XLogP4.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 54.00
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'}

Analyze N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane with MolForge

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Related Compounds

4-fluoro-N-[(Z)-pent-1-enyl]pent-1-en-3-imine
CID 146342859
(E)-N-ethenyl-6-fluoro-2,5-dimethylhex-4-en-3-imine
CID 155204692
3-fluoro-3-methyl-N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]butan-2-imine
CID 156394922
N-[(Z)-3,4-dimethylpent-1-enyl]-1-fluoropropan-2-imine
CID 167170105
N-[(E)-2,3-dimethylbut-1-enyl]-4-fluoro-4-methylpent-1-en-3-imine
CID 170144613
N-ethenyl-2-fluoro-4-methylpent-1-en-3-imine
CID 171497204
2,3-dimethyl-3H-pyrrole
CID 17769177
3-methyl-2-propan-2-yl-3H-pyrrole
CID 58564369
propane;2-propan-2-yl-4H-pyridin-4-ide;vanadium(2+)
CID 58748015
(Z)-2-methyl-N-[(E)-prop-1-enyl]hex-4-en-3-imine
CID 88538244
N-[(Z)-prop-1-enyl]pent-1-en-3-imine
CID 88892313
(Z)-3-methyl-2-(4-methylpent-1-en-3-ylideneamino)but-1-en-1-amine
CID 89109237

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane (CID 163393614) is N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane is C=C/C=C\N=C(/C=C)C(C)C.CC.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane?
The InChIKey is ORXOOMGDGHDZKZ-NSXGYBNXSA-N. The full InChI is InChI=1S/C10H15N.C2H6/c1-5-7-8-11-10(6-2)9(3)4;1-2/h5-9H,1-2H2,3-4H3;1-2H3/b8-7-,11-10+;.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane?
N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane has a molecular weight of 179.31 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-4-methylpent-1-en-3-imine;ethane is sourced from PubChem (CID 163393614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).