N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine

C13H19N — CID 138740054

IUPACN-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine
SMILESC=CC(=C)C1(CC)C=CC1(CC)N=C
InChIInChI=1S/C13H19N/c1-6-11(4)12(7-2)9-10-13(12,8-3)14-5/h6,9-10H,1,4-5,7-8H2,2-3H3
InChIKeyHITOVRIBHBJDTN-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.54
Rot. Bonds5

About N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine

N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine (PubChem CID 138740054) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine.

Molecular Properties

Compound NameN-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine
PubChem CID138740054
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC NameN-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine
SMILESC=CC(=C)C1(CC)C=CC1(CC)N=C
InChIInChI=1S/C13H19N/c1-6-11(4)12(7-2)9-10-13(12,8-3)14-5/h6,9-10H,1,4-5,7-8H2,2-3H3
InChIKeyHITOVRIBHBJDTN-UHFFFAOYSA-N
XLogP3.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine?
The IUPAC name of N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine (CID 138740054) is N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine.
What is the SMILES notation for N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine?
The canonical SMILES for N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine is C=CC(=C)C1(CC)C=CC1(CC)N=C.
What is the InChIKey of N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine?
The InChIKey is HITOVRIBHBJDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-6-11(4)12(7-2)9-10-13(12,8-3)14-5/h6,9-10H,1,4-5,7-8H2,2-3H3.
What are the key properties of N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine?
N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine has a molecular weight of 189.30 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)methanimine is sourced from PubChem (CID 138740054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).