N-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine

C12H17N — CID 167269169

IUPACN-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine
SMILESC=NC1(C)C=CC1(C)C(=C)C(=C)C
InChIInChI=1S/C12H17N/c1-9(2)10(3)11(4)7-8-12(11,5)13-6/h7-8H,1,3,6H2,2,4-5H3
InChIKeyBRPDDFRHMAMHGD-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.15
Rot. Bonds3

About N-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine

N-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine (PubChem CID 167269169) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is N-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine.

Molecular Properties

Compound NameN-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine
PubChem CID167269169
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC NameN-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine
SMILESC=NC1(C)C=CC1(C)C(=C)C(=C)C
InChIInChI=1S/C12H17N/c1-9(2)10(3)11(4)7-8-12(11,5)13-6/h7-8H,1,3,6H2,2,4-5H3
InChIKeyBRPDDFRHMAMHGD-UHFFFAOYSA-N
XLogP3.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.15
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-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine?
The IUPAC name of N-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine (CID 167269169) is N-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine.
What is the SMILES notation for N-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine?
The canonical SMILES for N-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine is C=NC1(C)C=CC1(C)C(=C)C(=C)C.
What is the InChIKey of N-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine?
The InChIKey is BRPDDFRHMAMHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-9(2)10(3)11(4)7-8-12(11,5)13-6/h7-8H,1,3,6H2,2,4-5H3.
What are the key properties of N-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine?
N-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine has a molecular weight of 175.27 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dimethyl-4-(3-methylbuta-1,3-dien-2-yl)cyclobut-2-en-1-yl]methanimine is sourced from PubChem (CID 167269169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).