N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine

C13H21N — CID 126659283

IUPACN-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine
SMILESC=NC1(C)C=CC1/C(CC)=C(\C)CC
InChIInChI=1S/C13H21N/c1-6-10(3)11(7-2)12-8-9-13(12,4)14-5/h8-9,12H,5-7H2,1-4H3/b11-10+
InChIKeyOKIFAAQBXXQWEE-ZHACJKMWSA-N
MW191.32 g/mol
LogP3.77
Rot. Bonds4

About N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine

N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine (PubChem CID 126659283) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine.

Molecular Properties

Compound NameN-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine
PubChem CID126659283
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC NameN-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine
SMILESC=NC1(C)C=CC1/C(CC)=C(\C)CC
InChIInChI=1S/C13H21N/c1-6-10(3)11(7-2)12-8-9-13(12,4)14-5/h8-9,12H,5-7H2,1-4H3/b11-10+
InChIKeyOKIFAAQBXXQWEE-ZHACJKMWSA-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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine?
The IUPAC name of N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine (CID 126659283) is N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine.
What is the SMILES notation for N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine?
The canonical SMILES for N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine is C=NC1(C)C=CC1/C(CC)=C(\C)CC.
What is the InChIKey of N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine?
The InChIKey is OKIFAAQBXXQWEE-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H21N/c1-6-10(3)11(7-2)12-8-9-13(12,4)14-5/h8-9,12H,5-7H2,1-4H3/b11-10+.
What are the key properties of N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine?
N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine 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 N-[1-methyl-4-[(E)-4-methylhex-3-en-3-yl]cyclobut-2-en-1-yl]methanimine is sourced from PubChem (CID 126659283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).