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

C17H27N — CID 142255835

IUPACN-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine
SMILESCC/C=N\C12CC1(C(C)CC)C=CC=C2C(C)C
InChIInChI=1S/C17H27N/c1-6-11-18-17-12-16(17,14(5)7-2)10-8-9-15(17)13(3)4/h8-11,13-14H,6-7,12H2,1-5H3/b18-11-
InChIKeyNSVDGMJWHFMGQR-WQRHYEAKSA-N
MW245.41 g/mol
LogP4.79
Rot. Bonds5

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

N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine (PubChem CID 142255835) has the molecular formula C17H27N and a molecular weight of 245.41 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.

Molecular Properties

Compound NameN-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine
PubChem CID142255835
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC NameN-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine
SMILESCC/C=N\C12CC1(C(C)CC)C=CC=C2C(C)C
InChIInChI=1S/C17H27N/c1-6-11-18-17-12-16(17,14(5)7-2)10-8-9-15(17)13(3)4/h8-11,13-14H,6-7,12H2,1-5H3/b18-11-
InChIKeyNSVDGMJWHFMGQR-WQRHYEAKSA-N
XLogP4.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.79
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?
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 (CID 142255835) is N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine.
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?
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 is CC/C=N\C12CC1(C(C)CC)C=CC=C2C(C)C.
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?
The InChIKey is NSVDGMJWHFMGQR-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H27N/c1-6-11-18-17-12-16(17,14(5)7-2)10-8-9-15(17)13(3)4/h8-11,13-14H,6-7,12H2,1-5H3/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?
N-(6-butan-2-yl-2-propan-2-yl-1-bicyclo[4.1.0]hepta-2,4-dienyl)propan-1-imine has a molecular weight of 245.41 g/mol, XLogP of 4.79, 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 is sourced from PubChem (CID 142255835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).