(6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine

C13H17N3 — CID 123449068

IUPAC(6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine
SMILES[H]/N=C1\C/N=C(C#CCC/C=N/[H])\C=C/CC1C
InChIInChI=1S/C13H17N3/c1-11-6-5-8-12(16-10-13(11)15)7-3-2-4-9-14/h5,8-9,11,14-15H,2,4,6,10H2,1H3/b8-5-,14-9+,15-13+,16-12-
InChIKeyKIAZPSTZVSVVJX-UYVSKGTESA-N
MW215.30 g/mol
LogP2.48
Rot. Bonds2

About (6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine

(6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine (PubChem CID 123449068) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is (6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine.

Molecular Properties

Compound Name(6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine
PubChem CID123449068
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name(6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine
SMILES[H]/N=C1\C/N=C(C#CCC/C=N/[H])\C=C/CC1C
InChIInChI=1S/C13H17N3/c1-11-6-5-8-12(16-10-13(11)15)7-3-2-4-9-14/h5,8-9,11,14-15H,2,4,6,10H2,1H3/b8-5-,14-9+,15-13+,16-12-
InChIKeyKIAZPSTZVSVVJX-UYVSKGTESA-N
XLogP2.48
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z,5Z)-8-methanimidoyl-N-methylcycloocta-2,5-dien-1-imine
CID 91216602
(Z)-3-ethyl-4-methyliminonon-5-en-1-amine
CID 91420602
3-Methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine
CID 123394806
(3E,8E)-4-(ethylideneamino)-2-imino-6-methyldeca-3,8-dien-3-amine
CID 146635344

Frequently Asked Questions

What is the IUPAC name of (6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine?
The IUPAC name of (6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine (CID 123449068) is (6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine.
What is the SMILES notation for (6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine?
The canonical SMILES for (6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine is [H]/N=C1\C/N=C(C#CCC/C=N/[H])\C=C/CC1C.
What is the InChIKey of (6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine?
The InChIKey is KIAZPSTZVSVVJX-UYVSKGTESA-N. The full InChI is InChI=1S/C13H17N3/c1-11-6-5-8-12(16-10-13(11)15)7-3-2-4-9-14/h5,8-9,11,14-15H,2,4,6,10H2,1H3/b8-5-,14-9+,15-13+,16-12-.
What are the key properties of (6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine?
(6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine has a molecular weight of 215.30 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine is sourced from PubChem (CID 123449068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).