2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine

C13H19N — CID 163640869

IUPAC2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine
SMILESCCC(C)/C=N/C12CC1C=CC=C2C
InChIInChI=1S/C13H19N/c1-4-10(2)9-14-13-8-12(13)7-5-6-11(13)3/h5-7,9-10,12H,4,8H2,1-3H3/b14-9+
InChIKeyIEDLEEYPGUGFJR-NTEUORMPSA-N
MW189.30 g/mol
LogP3.38
Rot. Bonds3

About 2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine

2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine (PubChem CID 163640869) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine
PubChem CID163640869
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine
SMILESCCC(C)/C=N/C12CC1C=CC=C2C
InChIInChI=1S/C13H19N/c1-4-10(2)9-14-13-8-12(13)7-5-6-11(13)3/h5-7,9-10,12H,4,8H2,1-3H3/b14-9+
InChIKeyIEDLEEYPGUGFJR-NTEUORMPSA-N
XLogP3.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.38
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 2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine?
The IUPAC name of 2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine (CID 163640869) is 2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine.
What is the SMILES notation for 2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine?
The canonical SMILES for 2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine is CCC(C)/C=N/C12CC1C=CC=C2C.
What is the InChIKey of 2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine?
The InChIKey is IEDLEEYPGUGFJR-NTEUORMPSA-N. The full InChI is InChI=1S/C13H19N/c1-4-10(2)9-14-13-8-12(13)7-5-6-11(13)3/h5-7,9-10,12H,4,8H2,1-3H3/b14-9+.
What are the key properties of 2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine?
2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine has a molecular weight of 189.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)butan-1-imine is sourced from PubChem (CID 163640869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).