2-pentylazocine

C12H17N — CID 57095178

IUPAC2-pentylazocine
SMILESCCCCC/C1=N/C=CC=CC=C1
InChIInChI=1S/C12H17N/c1-2-3-6-9-12-10-7-4-5-8-11-13-12/h4-5,7-8,10-11H,2-3,6,9H2,1H3/b5-4?,7-4?,8-5?,10-7?,11-8?,12-10?,13-11?,13-12-
InChIKeyGOVKUODTXBRZDJ-XPPYLLNPSA-N
MW175.28 g/mol
LogP3.65
Rot. Bonds4

About 2-pentylazocine

2-pentylazocine (PubChem CID 57095178) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 2-pentylazocine.

Molecular Properties

Compound Name2-pentylazocine
PubChem CID57095178
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name2-pentylazocine
SMILESCCCCC/C1=N/C=CC=CC=C1
InChIInChI=1S/C12H17N/c1-2-3-6-9-12-10-7-4-5-8-11-13-12/h4-5,7-8,10-11H,2-3,6,9H2,1H3/b5-4?,7-4?,8-5?,10-7?,11-8?,12-10?,13-11?,13-12-
InChIKeyGOVKUODTXBRZDJ-XPPYLLNPSA-N
XLogP3.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentylazocine?
The IUPAC name of 2-pentylazocine (CID 57095178) is 2-pentylazocine.
What is the SMILES notation for 2-pentylazocine?
The canonical SMILES for 2-pentylazocine is CCCCC/C1=N/C=CC=CC=C1.
What is the InChIKey of 2-pentylazocine?
The InChIKey is GOVKUODTXBRZDJ-XPPYLLNPSA-N. The full InChI is InChI=1S/C12H17N/c1-2-3-6-9-12-10-7-4-5-8-11-13-12/h4-5,7-8,10-11H,2-3,6,9H2,1H3/b5-4?,7-4?,8-5?,10-7?,11-8?,12-10?,13-11?,13-12-.
What are the key properties of 2-pentylazocine?
2-pentylazocine has a molecular weight of 175.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylazocine is sourced from PubChem (CID 57095178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).