5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine

C16H27N3 — CID 123880623

IUPAC5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine
SMILESCC(=CC=CCN)C1=C(C)CC(C)C=NC(C)N1C
InChIInChI=1S/C16H27N3/c1-12-10-14(3)16(13(2)8-6-7-9-17)19(5)15(4)18-11-12/h6-8,11-12,15H,9-10,17H2,1-5H3
InChIKeyXQWIJZUOTNFKNL-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.11
Rot. Bonds3

About 5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine

5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine (PubChem CID 123880623) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine
PubChem CID123880623
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine
SMILESCC(=CC=CCN)C1=C(C)CC(C)C=NC(C)N1C
InChIInChI=1S/C16H27N3/c1-12-10-14(3)16(13(2)8-6-7-9-17)19(5)15(4)18-11-12/h6-8,11-12,15H,9-10,17H2,1-5H3
InChIKeyXQWIJZUOTNFKNL-UHFFFAOYSA-N
XLogP3.11
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine?
The IUPAC name of 5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine (CID 123880623) is 5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine.
What is the SMILES notation for 5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine?
The canonical SMILES for 5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine is CC(=CC=CCN)C1=C(C)CC(C)C=NC(C)N1C.
What is the InChIKey of 5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine?
The InChIKey is XQWIJZUOTNFKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-12-10-14(3)16(13(2)8-6-7-9-17)19(5)15(4)18-11-12/h6-8,11-12,15H,9-10,17H2,1-5H3.
What are the key properties of 5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine?
5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,5,7-tetramethyl-5,6-dihydro-2H-1,3-diazocin-8-yl)hexa-2,4-dien-1-amine is sourced from PubChem (CID 123880623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).