3-pentylazocine

C12H17N — CID 57204352

IUPAC3-pentylazocine
SMILESCCCCCC1=CC=CC=C/N=C\1
InChIInChI=1S/C12H17N/c1-2-3-5-8-12-9-6-4-7-10-13-11-12/h4,6-7,9-11H,2-3,5,8H2,1H3/b6-4?,7-4?,9-6?,10-7?,12-9?,12-11?,13-10?,13-11-
InChIKeyDKJTWYZEQUGZHG-SXHFQFTDSA-N
MW175.28 g/mol
LogP3.65
Rot. Bonds4

About 3-pentylazocine

3-pentylazocine (PubChem CID 57204352) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 3-pentylazocine.

Molecular Properties

Compound Name3-pentylazocine
PubChem CID57204352
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name3-pentylazocine
SMILESCCCCCC1=CC=CC=C/N=C\1
InChIInChI=1S/C12H17N/c1-2-3-5-8-12-9-6-4-7-10-13-11-12/h4,6-7,9-11H,2-3,5,8H2,1H3/b6-4?,7-4?,9-6?,10-7?,12-9?,12-11?,13-10?,13-11-
InChIKeyDKJTWYZEQUGZHG-SXHFQFTDSA-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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Related Compounds

2-Pentylazocine
CID 57095178
(2E,4E,6E)-N-ethenyl-8-fluoro-5-methyl-6-[(Z)-prop-1-enyl]-2-prop-1-en-2-ylnona-2,4,6,8-tetraen-1-imine
CID 126516076
3-[(1Z,3Z,5Z)-2-fluorocycloocta-1,3,5-trien-1-yl]azete
CID 129225443
(3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine
CID 142433312
(4E)-N-ethenyl-4-fluoro-6-methyl-2,3-dimethylidenehepta-4,6-dien-1-imine
CID 143759855
3-[(5E)-2-fluorocycloocta-1,3,5-trien-1-yl]azete
CID 173693688
Dihydrodibenzo-[c,e]azonine
CID 129855692
Tetrahydrodibenzo[c,f][1,5]azabismocine
CID 170984119
(2Z,4E,5Z)-N,3-bis(ethenyl)-4-ethylidene-2-fluorohepta-2,5-dien-1-imine
CID 144769687
3-Pentylcyclopenta[b]pyrrole
CID 21095263
6-Pentylcyclopenta[c]pyrrole
CID 67725834
(3E)-3-(3-methylbut-2-enylidene)-4-methylidenepyridine
CID 88275820

Frequently Asked Questions

What is the IUPAC name of 3-pentylazocine?
The IUPAC name of 3-pentylazocine (CID 57204352) is 3-pentylazocine.
What is the SMILES notation for 3-pentylazocine?
The canonical SMILES for 3-pentylazocine is CCCCCC1=CC=CC=C/N=C\1.
What is the InChIKey of 3-pentylazocine?
The InChIKey is DKJTWYZEQUGZHG-SXHFQFTDSA-N. The full InChI is InChI=1S/C12H17N/c1-2-3-5-8-12-9-6-4-7-10-13-11-12/h4,6-7,9-11H,2-3,5,8H2,1H3/b6-4?,7-4?,9-6?,10-7?,12-9?,12-11?,13-10?,13-11-.
What are the key properties of 3-pentylazocine?
3-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 3-pentylazocine is sourced from PubChem (CID 57204352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).