N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine

C14H17N — CID 123868508

IUPACN-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine
SMILESC=CC=C(/N=C/C=C)C1=CCC(C)C=C1
InChIInChI=1S/C14H17N/c1-4-6-14(15-11-5-2)13-9-7-12(3)8-10-13/h4-7,9-12H,1-2,8H2,3H3/b14-6?,15-11+
InChIKeyUJHMCLPJWSUKTJ-JEMPHUQRSA-N
MW199.30 g/mol
LogP3.84
Rot. Bonds4

About N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine

N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine (PubChem CID 123868508) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine
PubChem CID123868508
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC NameN-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine
SMILESC=CC=C(/N=C/C=C)C1=CCC(C)C=C1
InChIInChI=1S/C14H17N/c1-4-6-14(15-11-5-2)13-9-7-12(3)8-10-13/h4-7,9-12H,1-2,8H2,3H3/b14-6?,15-11+
InChIKeyUJHMCLPJWSUKTJ-JEMPHUQRSA-N
XLogP3.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.84
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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(Z)-N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylbut-2-en-1-imine
CID 91428366
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(3E,5Z)-3-ethenyl-N-[(Z)-1-fluoro-5-methylhept-3-en-3-yl]-6-methyl-2-methylideneocta-3,5-dien-1-imine
CID 169645766
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carbanide;3-propan-2-yl-2H-pyridin-2-ide;tungsten(2+)
CID 57856174

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine?
The IUPAC name of N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine (CID 123868508) is N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine.
What is the SMILES notation for N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine?
The canonical SMILES for N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine is C=CC=C(/N=C/C=C)C1=CCC(C)C=C1.
What is the InChIKey of N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine?
The InChIKey is UJHMCLPJWSUKTJ-JEMPHUQRSA-N. The full InChI is InChI=1S/C14H17N/c1-4-6-14(15-11-5-2)13-9-7-12(3)8-10-13/h4-7,9-12H,1-2,8H2,3H3/b14-6?,15-11+.
What are the key properties of N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine?
N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine has a molecular weight of 199.30 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine is sourced from PubChem (CID 123868508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).