ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine

C12H21N — CID 169142127

IUPACethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine
SMILESC=C/C=N/C=C(\C=C)C(C)C.CC
InChIInChI=1S/C10H15N.C2H6/c1-5-7-11-8-10(6-2)9(3)4;1-2/h5-9H,1-2H2,3-4H3;1-2H3/b10-8+,11-7+;
InChIKeyOCMGJOKASWOKFG-BQEIIQHISA-N
MW179.31 g/mol
LogP4.00
Rot. Bonds4

About ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine

ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine (PubChem CID 169142127) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine.

Molecular Properties

Compound Nameethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine
PubChem CID169142127
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Nameethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine
SMILESC=C/C=N/C=C(\C=C)C(C)C.CC
InChIInChI=1S/C10H15N.C2H6/c1-5-7-11-8-10(6-2)9(3)4;1-2/h5-9H,1-2H2,3-4H3;1-2H3/b10-8+,11-7+;
InChIKeyOCMGJOKASWOKFG-BQEIIQHISA-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'}

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Related Compounds

N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]ethanimidoyl fluoride
CID 146650849
N-[(Z)-but-1-enyl]-2-methylbutan-1-imine
CID 88060174
N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimine
CID 88884962
N-[(E)-3-ethenylhex-1-enyl]ethanimine
CID 89064164
N-[(Z)-3-methylidenepent-1-enyl]ethanimine
CID 89125593
N-[(1Z)-3-methylpenta-1,4-dienyl]prop-2-en-1-imine
CID 89138641
N-[(Z)-3-methylpent-1-enyl]ethanimine
CID 89195550
(2Z)-3-methyl-1-azacycloocta-2,5,6,8-tetraene
CID 89331089
N-(2,3-dimethylbut-1-enyl)prop-2-en-1-imine
CID 90686392
2-[(ethylideneamino)methylidene]-N-methylbut-3-en-1-imine
CID 90806045
N-(3-methylpent-1-enyl)ethanimine
CID 90890469
N-(2-methylbut-1-enyl)but-2-en-1-imine
CID 90904621

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine?
The IUPAC name of ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine (CID 169142127) is ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine.
What is the SMILES notation for ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine?
The canonical SMILES for ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine is C=C/C=N/C=C(\C=C)C(C)C.CC.
What is the InChIKey of ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine?
The InChIKey is OCMGJOKASWOKFG-BQEIIQHISA-N. The full InChI is InChI=1S/C10H15N.C2H6/c1-5-7-11-8-10(6-2)9(3)4;1-2/h5-9H,1-2H2,3-4H3;1-2H3/b10-8+,11-7+;.
What are the key properties of ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine?
ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine 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 ethane;N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]prop-2-en-1-imine is sourced from PubChem (CID 169142127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).