N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine

C22H41N — CID 139403765

IUPACN-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine
SMILESCCCC(CCCN=C(C)C)CCC(C)C1(C)CCC=C(C)C1
InChIInChI=1S/C22H41N/c1-7-10-21(12-9-16-23-18(2)3)14-13-20(5)22(6)15-8-11-19(4)17-22/h11,20-21H,7-10,12-17H2,1-6H3
InChIKeyWVISSYQTEHGSKW-UHFFFAOYSA-N
MW319.58 g/mol
LogP7.22
Rot. Bonds10

About N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine

N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine (PubChem CID 139403765) has the molecular formula C22H41N and a molecular weight of 319.58 g/mol. Its IUPAC name is N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine.

Molecular Properties

Compound NameN-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine
PubChem CID139403765
Molecular FormulaC22H41N
Molecular Weight319.58 g/mol
Exact Mass319.32
IUPAC NameN-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine
SMILESCCCC(CCCN=C(C)C)CCC(C)C1(C)CCC=C(C)C1
InChIInChI=1S/C22H41N/c1-7-10-21(12-9-16-23-18(2)3)14-13-20(5)22(6)15-8-11-19(4)17-22/h11,20-21H,7-10,12-17H2,1-6H3
InChIKeyWVISSYQTEHGSKW-UHFFFAOYSA-N
XLogP7.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.58
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine?
The IUPAC name of N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine (CID 139403765) is N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine.
What is the SMILES notation for N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine?
The canonical SMILES for N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine is CCCC(CCCN=C(C)C)CCC(C)C1(C)CCC=C(C)C1.
What is the InChIKey of N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine?
The InChIKey is WVISSYQTEHGSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N/c1-7-10-21(12-9-16-23-18(2)3)14-13-20(5)22(6)15-8-11-19(4)17-22/h11,20-21H,7-10,12-17H2,1-6H3.
What are the key properties of N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine?
N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine has a molecular weight of 319.58 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine is sourced from PubChem (CID 139403765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).