2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine

C13H16N+ — CID 140678611

IUPAC2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine
SMILES[C+]1=CC(C/N=C/CC2CCC2)=CC=C1
InChIInChI=1S/C13H16N/c1-2-5-13(6-3-1)11-14-10-9-12-7-4-8-12/h1-2,5-6,10,12H,4,7-9,11H2/q+1/b14-10+
InChIKeyZTGDKADPVOUNRQ-GXDHUFHOSA-N
MW186.28 g/mol
LogP3.10
Rot. Bonds4

About 2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine

2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine (PubChem CID 140678611) has the molecular formula C13H16N+ and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine.

Molecular Properties

Compound Name2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine
PubChem CID140678611
Molecular FormulaC13H16N+
Molecular Weight186.28 g/mol
Exact Mass186.13
IUPAC Name2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine
SMILES[C+]1=CC(C/N=C/CC2CCC2)=CC=C1
InChIInChI=1S/C13H16N/c1-2-5-13(6-3-1)11-14-10-9-12-7-4-8-12/h1-2,5-6,10,12H,4,7-9,11H2/q+1/b14-10+
InChIKeyZTGDKADPVOUNRQ-GXDHUFHOSA-N
XLogP3.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(5E)-5-(2-cyclobutylethylidene)-2-propylcyclopenta-1,3-diene
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2-cyclobutyl-N-(2-methylprop-1-enyl)ethanimine;propane
CID 142361187
4-(cyclohexatrienylmethyl)cyclohexan-1-one
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4-iodobut-2-enylcyclobutane
CID 72646818
2-cyclopropyl-N-methylethanimine
CID 58923467
2-(cyclobutylmethyl)-1H-pyrrole
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1,4-bis(prop-2-enyl)cyclooctane
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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine?
The IUPAC name of 2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine (CID 140678611) is 2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine.
What is the SMILES notation for 2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine?
The canonical SMILES for 2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine is [C+]1=CC(C/N=C/CC2CCC2)=CC=C1.
What is the InChIKey of 2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine?
The InChIKey is ZTGDKADPVOUNRQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H16N/c1-2-5-13(6-3-1)11-14-10-9-12-7-4-8-12/h1-2,5-6,10,12H,4,7-9,11H2/q+1/b14-10+.
What are the key properties of 2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine?
2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine has a molecular weight of 186.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-N-(cyclohexatrienylmethyl)ethanimine is sourced from PubChem (CID 140678611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).