N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine

C9H15N — CID 91451392

IUPACN-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine
SMILESC=C(/N=C/C)/C(C)=C/CC
InChIInChI=1S/C9H15N/c1-5-7-8(3)9(4)10-6-2/h6-7H,4-5H2,1-3H3/b8-7+,10-6+
InChIKeyXTMMJOGGGWVUKO-IQXTZUCASA-N
MW137.23 g/mol
LogP2.95
Rot. Bonds3

About N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine

N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine (PubChem CID 91451392) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine.

Molecular Properties

Compound NameN-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine
PubChem CID91451392
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC NameN-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine
SMILESC=C(/N=C/C)/C(C)=C/CC
InChIInChI=1S/C9H15N/c1-5-7-8(3)9(4)10-6-2/h6-7H,4-5H2,1-3H3/b8-7+,10-6+
InChIKeyXTMMJOGGGWVUKO-IQXTZUCASA-N
XLogP2.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.95
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

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CID 123855748
N-[(3E)-5-(trifluoromethyl)hexa-3,5-dien-3-yl]propan-1-imine
CID 126612017
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CID 130414005
(2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methyl-3-methylidenepyridine
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N-[(2Z,4Z,6E,8Z)-6-ethenyl-11,11,11-trifluoroundeca-2,4,6,8-tetraen-5-yl]ethanimine
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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine?
The IUPAC name of N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine (CID 91451392) is N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine.
What is the SMILES notation for N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine?
The canonical SMILES for N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine is C=C(/N=C/C)/C(C)=C/CC.
What is the InChIKey of N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine?
The InChIKey is XTMMJOGGGWVUKO-IQXTZUCASA-N. The full InChI is InChI=1S/C9H15N/c1-5-7-8(3)9(4)10-6-2/h6-7H,4-5H2,1-3H3/b8-7+,10-6+.
What are the key properties of N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine?
N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine has a molecular weight of 137.23 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine is sourced from PubChem (CID 91451392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).