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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Related Compounds

(4-Buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)-ethylidene-methylazanium
CID 123270803
N-(4,6,6,7-tetramethyloct-2-en-4-yl)methanimine
CID 123645203
N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine
CID 126591146
N-[(E)-2,3,3,4-tetramethylhept-4-en-2-yl]methanimine
CID 126591324
N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine
CID 126659283
N-[(E)-4-ethyl-3,4,5-trimethylhept-5-en-3-yl]methanimine
CID 130341594
N-[(E)-4-tert-butyl-2,3,3-trimethylhex-4-en-2-yl]methanimine
CID 132202639
N-[(5E)-4-ethyl-3,4,5-trimethylocta-5,7-dien-3-yl]methanimine
CID 137392045
N-[(5E,7E)-4-ethyl-3,4,6,7-tetramethyl-5-[(Z)-prop-1-enyl]nona-5,7-dien-3-yl]methanimine
CID 139452636
N-[(5E)-3,4,4,5-tetramethylhepta-1,5-dien-3-yl]methanimine
CID 139473922
N-[(Z)-2,3,3,5-tetramethyl-4-methylidenehept-5-en-2-yl]methanimine
CID 146208626
N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine
CID 146259677

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).