4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine

C13H21N — CID 146649554

IUPAC4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine
SMILESCCC1=CCC(CC/C(C)=N/C)C=C1
InChIInChI=1S/C13H21N/c1-4-12-7-9-13(10-8-12)6-5-11(2)14-3/h7-9,13H,4-6,10H2,1-3H3/b14-11+
InChIKeyUXCSEYPQKHXCQO-SDNWHVSQSA-N
MW191.32 g/mol
LogP3.77
Rot. Bonds4

About 4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine

4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine (PubChem CID 146649554) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine.

Molecular Properties

Compound Name4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine
PubChem CID146649554
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine
SMILESCCC1=CCC(CC/C(C)=N/C)C=C1
InChIInChI=1S/C13H21N/c1-4-12-7-9-13(10-8-12)6-5-11(2)14-3/h7-9,13H,4-6,10H2,1-3H3/b14-11+
InChIKeyUXCSEYPQKHXCQO-SDNWHVSQSA-N
XLogP3.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine?
The IUPAC name of 4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine (CID 146649554) is 4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine.
What is the SMILES notation for 4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine?
The canonical SMILES for 4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine is CCC1=CCC(CC/C(C)=N/C)C=C1.
What is the InChIKey of 4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine?
The InChIKey is UXCSEYPQKHXCQO-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H21N/c1-4-12-7-9-13(10-8-12)6-5-11(2)14-3/h7-9,13H,4-6,10H2,1-3H3/b14-11+.
What are the key properties of 4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine?
4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine has a molecular weight of 191.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylcyclohexa-2,4-dien-1-yl)-N-methylbutan-2-imine is sourced from PubChem (CID 146649554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).