N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane

C20H35N — CID 142255834

IUPACN-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane
SMILESCC/C=N\C12CC1(C(C)CC)C=CC=C2C(C)C.CCC
InChIInChI=1S/C17H27N.C3H8/c1-6-11-18-17-12-16(17,14(5)7-2)10-8-9-15(17)13(3)4;1-3-2/h8-11,13-14H,6-7,12H2,1-5H3;3H2,1-2H3/b18-11-;
InChIKeyQFGQCYBLIWGMSV-VVTVMFAVSA-N
MW289.51 g/mol
LogP6.21
Rot. Bonds5

About N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane

N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane (PubChem CID 142255834) has the molecular formula C20H35N and a molecular weight of 289.51 g/mol. Its IUPAC name is N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane.

Molecular Properties

Compound NameN-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane
PubChem CID142255834
Molecular FormulaC20H35N
Molecular Weight289.51 g/mol
Exact Mass289.28
IUPAC NameN-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane
SMILESCC/C=N\C12CC1(C(C)CC)C=CC=C2C(C)C.CCC
InChIInChI=1S/C17H27N.C3H8/c1-6-11-18-17-12-16(17,14(5)7-2)10-8-9-15(17)13(3)4;1-3-2/h8-11,13-14H,6-7,12H2,1-5H3;3H2,1-2H3/b18-11-;
InChIKeyQFGQCYBLIWGMSV-VVTVMFAVSA-N
XLogP6.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.51
LogP ≤ 56.21
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-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane?
The IUPAC name of N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane (CID 142255834) is N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane.
What is the SMILES notation for N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane?
The canonical SMILES for N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane is CC/C=N\C12CC1(C(C)CC)C=CC=C2C(C)C.CCC.
What is the InChIKey of N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane?
The InChIKey is QFGQCYBLIWGMSV-VVTVMFAVSA-N. The full InChI is InChI=1S/C17H27N.C3H8/c1-6-11-18-17-12-16(17,14(5)7-2)10-8-9-15(17)13(3)4;1-3-2/h8-11,13-14H,6-7,12H2,1-5H3;3H2,1-2H3/b18-11-;.
What are the key properties of N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane?
N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane has a molecular weight of 289.51 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine;propane is sourced from PubChem (CID 142255834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).