N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine

C13H17N — CID 142912159

IUPACN-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine
SMILESC=NC(=C)C(C)(C)c1cccc(C)c1
InChIInChI=1S/C13H17N/c1-10-7-6-8-12(9-10)13(3,4)11(2)14-5/h6-9H,2,5H2,1,3-4H3
InChIKeyLLEQJFGNXLECBY-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.49
Rot. Bonds3

About N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine

N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine (PubChem CID 142912159) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine.

Molecular Properties

Compound NameN-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine
PubChem CID142912159
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine
SMILESC=NC(=C)C(C)(C)c1cccc(C)c1
InChIInChI=1S/C13H17N/c1-10-7-6-8-12(9-10)13(3,4)11(2)14-5/h6-9H,2,5H2,1,3-4H3
InChIKeyLLEQJFGNXLECBY-UHFFFAOYSA-N
XLogP3.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine?
The IUPAC name of N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine (CID 142912159) is N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine.
What is the SMILES notation for N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine?
The canonical SMILES for N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine is C=NC(=C)C(C)(C)c1cccc(C)c1.
What is the InChIKey of N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine?
The InChIKey is LLEQJFGNXLECBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-10-7-6-8-12(9-10)13(3,4)11(2)14-5/h6-9H,2,5H2,1,3-4H3.
What are the key properties of N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine?
N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine has a molecular weight of 187.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine is sourced from PubChem (CID 142912159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).