N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine

C12H21N — CID 146259677

IUPACN-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine
SMILESC=NC1(CC)C=CC1(CC)CCC
InChIInChI=1S/C12H21N/c1-5-8-11(6-2)9-10-12(11,7-3)13-4/h9-10H,4-8H2,1-3H3
InChIKeySXKBJGSUWHDHFC-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.60
Rot. Bonds5

About N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine

N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine (PubChem CID 146259677) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine.

Molecular Properties

Compound NameN-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine
PubChem CID146259677
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine
SMILESC=NC1(CC)C=CC1(CC)CCC
InChIInChI=1S/C12H21N/c1-5-8-11(6-2)9-10-12(11,7-3)13-4/h9-10H,4-8H2,1-3H3
InChIKeySXKBJGSUWHDHFC-UHFFFAOYSA-N
XLogP3.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.60
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine?
The IUPAC name of N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine (CID 146259677) is N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine.
What is the SMILES notation for N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine?
The canonical SMILES for N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine is C=NC1(CC)C=CC1(CC)CCC.
What is the InChIKey of N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine?
The InChIKey is SXKBJGSUWHDHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-8-11(6-2)9-10-12(11,7-3)13-4/h9-10H,4-8H2,1-3H3.
What are the key properties of N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine?
N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine has a molecular weight of 179.31 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diethyl-4-propylcyclobut-2-en-1-yl)methanimine is sourced from PubChem (CID 146259677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).