1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine

C17H29N — CID 54408292

IUPAC1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine
SMILESC=CC=CCC=CCC1(NCCC)CCCCC1
InChIInChI=1S/C17H29N/c1-3-5-6-7-8-10-13-17(18-16-4-2)14-11-9-12-15-17/h3,5-6,8,10,18H,1,4,7,9,11-16H2,2H3
InChIKeyVSHOSNZTEKIDCG-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.77
Rot. Bonds8

About 1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine

1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine (PubChem CID 54408292) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine
PubChem CID54408292
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine
SMILESC=CC=CCC=CCC1(NCCC)CCCCC1
InChIInChI=1S/C17H29N/c1-3-5-6-7-8-10-13-17(18-16-4-2)14-11-9-12-15-17/h3,5-6,8,10,18H,1,4,7,9,11-16H2,2H3
InChIKeyVSHOSNZTEKIDCG-UHFFFAOYSA-N
XLogP4.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine?
The IUPAC name of 1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine (CID 54408292) is 1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine.
What is the SMILES notation for 1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine?
The canonical SMILES for 1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine is C=CC=CCC=CCC1(NCCC)CCCCC1.
What is the InChIKey of 1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine?
The InChIKey is VSHOSNZTEKIDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-3-5-6-7-8-10-13-17(18-16-4-2)14-11-9-12-15-17/h3,5-6,8,10,18H,1,4,7,9,11-16H2,2H3.
What are the key properties of 1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine?
1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octa-2,5,7-trienyl-N-propylcyclohexan-1-amine is sourced from PubChem (CID 54408292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).